The aromatic compounds,including o-xylene,m-xylene,p-xylene,and ethylbenzene,primarily originate from the catalytic reforming of crude oil,and have a wide variety of applications.However,because of similar physical an...The aromatic compounds,including o-xylene,m-xylene,p-xylene,and ethylbenzene,primarily originate from the catalytic reforming of crude oil,and have a wide variety of applications.However,because of similar physical and chemical properties,these compounds are difficult to be identified by gas chromatography(GC)without standard samples.With the development of modern nuclear magnetic resonance(NMR)techniques,NMR has emerged as a powerful and efficient tool for the rapid analysis of complex and crude mixtures without purification.In this study,the parameters of one-dimensional(1D)total correlation spectroscopy(TOCSY)NMR techniques,including 1D selective gradient TOCSY and 1D chemicalshift-selective filtration(CSSF)with TOCSY,were optimized to obtain comprehensive molecular structure information.The results indicate that the overlapped signals in NMR spectra of nonpolar aromatic compounds(including o-xylene,m-xylene,p-xylene and ethylbenzene),polar aromatic compounds(benzyl alcohol,benzaldehyde,benzoic acid),and aromatic compounds with additional conjugated bonds(styrene)can be resolved in 1D TOCSY.More importantly,full molecular structures can be clearly distinguished by setting appropriate mixing time in 1D TOCSY.This approach simplifies the NMR spectra,provides structural information of entire molecules,and can be applied for the analysis of other structural isomers.展开更多
Many nitrogen-containing aromatic compounds (NACs), such as nitrobenzene (NB), 4-nitrophenol (4-NP), aniline (AN), and 2,4-dinitrophenol (2,4-DNP), are environmentally hazardous, and their removal from conta...Many nitrogen-containing aromatic compounds (NACs), such as nitrobenzene (NB), 4-nitrophenol (4-NP), aniline (AN), and 2,4-dinitrophenol (2,4-DNP), are environmentally hazardous, and their removal from contaminated water is one of the main challenges facing wastewater treatment plants. In this study, synthetic wastewater containing NB, 4-NP, 2,4-DNP, and AN at concentrations ranging from 50 to 180 mg/L was fed into a sequencing batch reactor (SBR). Analyses of the SBR system indicated that it simultaneously removed more than 99% of the NACs at loading rates of 0.36 kg NB/(m^3·d), 0.3 kg 4-NP/(m^3·d), 0.25 kg AN/(m^3·d), and 0.1 kg 2,4-DNP/(m^3·d). Bacterial groups of Bacteriodetes, Candidate division TM7, α-Proteobacteria, and β-Proteobacteria were dominant in the clone libraries of 16S rRNA genes retrieved from the microbial communities in the SBR system. "Cycle tests" designed to alter feeding and aeration parameters of the SBR system demonstrated that the resident microbial biome of the SBR system responded rapidly to changing conditions. Consumption of O2 was concomitant with the apparent mineralization of NACs. Aromatic ring-cleaving dioxygenase activities suggested that (1) AN and NB were degraded via catechol 2,3-dioxygenase; (2) 4-NP was degraded via 1,2,4-benzentriol 1,2-dioxygenase; and (3) 2,4-DNP was degraded via an unresolved pathway.展开更多
Removal experiments of phenol, aniline, 2,4-dichlorophenol, nonylphenol and bisphenol A (BPA) using Spirodela polyrrhiza- bacterial associations revealed that all compounds but BPA underwent accelerated removal. The...Removal experiments of phenol, aniline, 2,4-dichlorophenol, nonylphenol and bisphenol A (BPA) using Spirodela polyrrhiza- bacterial associations revealed that all compounds but BPA underwent accelerated removal. The mechanisms differed depending on the substrates. It was found that S. polyrrhiza has a great ability to release phenolic compound-rich root exudates, and the exudates seem to stimulate bacterial degradation of a variety of aromatic compounds.展开更多
10 samples of sediments obtained from the South Mid-Atlantic Ridge were measured for the abundances and distributions of polycyclic aromatic compounds(PAHs). The total concentrations of PAHs(∑PAHs) ranged from 2....10 samples of sediments obtained from the South Mid-Atlantic Ridge were measured for the abundances and distributions of polycyclic aromatic compounds(PAHs). The total concentrations of PAHs(∑PAHs) ranged from 2.768 to 9.826 μg/g dry sediment. The ∑PAHs was higher in sample 22V-TVG10 and sample 26V-TVG05 which were close to hydrothermal fields, with the lowest value in sample 22V-TVG14 which was farthest from hydrothermal fields, suggesting a probable hydrothermal origin of ∑PAHs of samples. Approximately nine kinds of PAHs were identified, and low molecular mass tricyclic and tetracyclic aromatic compounds were predominant in the samples. The concentrations of fluoranthene which were typical as hydrothermal alteration compounds were the highest among PAHs with dry weight between 0.913–3.157 μg/g. The phenanthrene homologue was most abundant in the samples, and the ratios between parent phenanthrene and methylphenanthrene which probably reflected the degree of hydrothermal alteration ranged from 0.097 to 1.602. The sample 22V-TVG10 possessing a maximum ratio value showed the intense influence of the hydrothermal alteration on this sample, which might further imply that PAHs in sediments were mainly derived from the hydrothermal alteration.展开更多
With the artificial neural network(ANN) method combined with the multiple linear regression(MLR),based on a series of quantum chemical descriptors and molecular connectivity indexes,quantitative structure-activity...With the artificial neural network(ANN) method combined with the multiple linear regression(MLR),based on a series of quantum chemical descriptors and molecular connectivity indexes,quantitative structure-activity relationship(QSAR) models to predict the acute toxicity(-lgEC50) of substituted aromatic compounds to Photobacterium phosphoreum were established.Four molecular descriptors that appear in the MLR model,namely,the second order valence molecular connectivity index(2XV),the energy of the highest occupied molecular orbital(EHOMO),the logarithm of n-octyl alcohol/water partition coefficient(logKow) and the Connolly molecular area(MA),were inputs of the ANN model.The root-mean-square error(RMSE) of the training and validation sets of the ANN model are 0.1359 and 0.2523,and the correlation coefficient(R) is 0.9810 and 0.8681,respectively.The leave-one-out(LOO) cross validated correlation coefficient(Q L2OO) of the MLR and ANN models is 0.6954 and 0.6708,respectively.The result showed that the two methods are complementary in the calculations.The regression method gave support to the neural network with physical explanation,and the neural network method gave a more accurate model for QSAR.In addition,some insights into the structural factors affecting the acute toxicity and toxicity mechanism of substituted aromatic compounds were discussed.展开更多
Quantitative structure activity relationships(QSARs)were developed for 43 aromatic compounds toxicity to Photobacterium phosphoreum and Daphnia magna based on four methods: octanol/water partition coefficient...Quantitative structure activity relationships(QSARs)were developed for 43 aromatic compounds toxicity to Photobacterium phosphoreum and Daphnia magna based on four methods: octanol/water partition coefficient, linear solvation energy relationship, molecular connectivity index and group contribution. Through the evaluation of four QSAR methods, LSER was proved to be the best. And it applied to the widest range of chemicals with the greatest accuracy.展开更多
A simple and efficient method for the iodination of aromatic compounds has been achieved in the presence of iodine and 1,4- bis(triphenylphosphonium)-2-butene peroxodisulfate.
10 quantum chemical descriptors of 21 aromatic compounds have been calculated by the semi-empirical quantum chemical method AM1. The Quantitative Structure-Biodegradability Relationships (QSBR) studies were performe...10 quantum chemical descriptors of 21 aromatic compounds have been calculated by the semi-empirical quantum chemical method AM1. The Quantitative Structure-Biodegradability Relationships (QSBR) studies were performed by the multiple linear regression (MLR), principal component regression (PCR) and back propagation artificial neural network (BP-ANN), respectively. The root mean square error (RMSE) of the training and validation sets of the BP-ANN model are 0.1363 and 0.0244, the mean absolute percentage errors (MAPE) are 0.1638 and 0.0326, the squared correlation coefficients (R^2) are 0.9853 and 0.9996, respectively. The results show that the BP-ANN model achieved a better prediction result than those of MLR and PCR. In addition, some insights into the structural factors affecting the aerobic biodegradation mechanism were discussed in detail.展开更多
The seleno substituted aromatic compounds were prepared via the Diels-Alder reaction of seleno substituted 3-sulfolenes with dimethyl acetylenedicarboxylate followed by DDQ dehydrogenation.
29 aromatic compounds were computed at the HF/6-31G^* level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear ...29 aromatic compounds were computed at the HF/6-31G^* level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) (r^2= 0.8993, q^2=0.8559) between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis (-lgGC50) was thus obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r^2=0.9268, q^2=0.8960) relating to -lgGC50 was achieved. The two equations obtained in this work by HF/6-31G^* are both more advantageous than that from AM 1.展开更多
A comprehensive summary for the study on the monitoring of potential carcinogenicpolycyclic aromatic compounds (PACs) in the emission of coal combustion is presented in this pa-per. Some PACs in the stack gases of coa...A comprehensive summary for the study on the monitoring of potential carcinogenicpolycyclic aromatic compounds (PACs) in the emission of coal combustion is presented in this pa-per. Some PACs in the stack gases of coal-fired boiler have been determined with a procedure whichconsists of isokinetic stack sampling, extraction, preseparation and some instrumental analysis stepssuch as gas chromatographylmass spectrometry (GC/MS), high performance liquid chromatographyfHPLC), room temperature phosphorimetry (RTP) and synchronous fluorescence spectroscopy (SFS)and so on. The results indicate that the air pollution of PACs in China are related closely to thecoal combustion.展开更多
Quantitative structure-activity relationship (QSAR) model was developed for pre- dicting the mutagenicity of aromatic compounds. The log revertants data of S. typhimurium TA98 strain from Ames test have been collect...Quantitative structure-activity relationship (QSAR) model was developed for pre- dicting the mutagenicity of aromatic compounds. The log revertants data of S. typhimurium TA98 strain from Ames test have been collected. 225 aromatic compounds were randomly divided into the training set with 186 molecules and test set with 39 molecules. Multiple linear regression (MLR) analysis was used to select six descriptors from thousands of descriptors calculated by semi- empirical AM l and E-dragon methods. The final QSAR model with six descriptors was internal and external validated. In addition, to validate the utility of our QSAR model for the chemical evaluation, three aromatic compounds were taken to test the predictive ability and reliability of the model experimentally. The compounds selected for testing were not based on the predictions, thus spanning the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirmed this approach as a useful means of predicting likely mutagenic risk of aromatic compounds.展开更多
Heteroatom-directed aromatic lithiation reactions used for the regiospecific synthesis of o-isopropyl substituted phenolic and benzyl alcoholic compounds are described.
The gas chromatographic separations of aromatic compounds using special mixed stationary phases consisting of pp-beta-CD+AgNO3, pp-beta-CD+TINO3, pp-beta-CD+di-n-butly phthalate, pp-beta-CD+BPBHpB liquid crystalline, ...The gas chromatographic separations of aromatic compounds using special mixed stationary phases consisting of pp-beta-CD+AgNO3, pp-beta-CD+TINO3, pp-beta-CD+di-n-butly phthalate, pp-beta-CD+BPBHpB liquid crystalline, and bentone-34+AgNO3 were investigated. Besides pp-beta-CD+di-n-butyl phthalate, most of the separations deviated from the additivity and a synergistic effect was observed. The separation effects depend on the temperature and how mixing is accomplished.展开更多
In the presence of Nafion/SiO2 nanocomposite catalyst, the benzylation of aromatic compounds with benzyl chloride proceeded to afford diphenylmethane derivatives in high yields. The catalyst showed high catalytic ac...In the presence of Nafion/SiO2 nanocomposite catalyst, the benzylation of aromatic compounds with benzyl chloride proceeded to afford diphenylmethane derivatives in high yields. The catalyst showed high catalytic activity not only for electron-rich aromatic compounds, but also for electron-poor aromatic compounds. Under identical conditions, the self-benzylation of benzyl chloride, and dibenzylation and/or multi-benzylation of aromatic compounds were negligible.展开更多
Low molecular aromatic compounds are detrimental to the enzymatic hydrolysis of lignocellu-lose.However,the specific role of their functional groups remains unclear.Here,a series of nine aromatic compounds as additive...Low molecular aromatic compounds are detrimental to the enzymatic hydrolysis of lignocellu-lose.However,the specific role of their functional groups remains unclear.Here,a series of nine aromatic compounds as additives were tested to understand their effect on the hydrolysis yield of microcrystalline cellulose(MCC)and alkaline pretreated wheat straw.Based on the results,the inhibition of aldehyde groups on MCC was greater than that of carboxyl groups,whereas for the alkaline pretreated wheat straw case,the inhibitory effect of aldehyde groups was lower than that of carboxyl groups.Increased methoxyl groups of aromatic compounds reduced the inhibitory ef-fect on enzymatic hydrolysis of both substrates.Stronger inhibition of aromatic compounds on MCC hydrolysis was detected in comparison with the alkaline pretreated wheat straw,indicating that the substrate lignin can offset the inhibition to a certain extent.Among all aromatic com-pounds,syringaldehyde with one aldehyde group and two methoxyl groups improved the glucan conversion of the alkaline pretreated wheat straw.展开更多
Simultaneous achievement of constructing mesopores and eliminating anatase is a long-term pursuit for enhancing the catalytic performance of TS-1.Here,we developed an aromatic compounds-mediated synthesis method to pr...Simultaneous achievement of constructing mesopores and eliminating anatase is a long-term pursuit for enhancing the catalytic performance of TS-1.Here,we developed an aromatic compounds-mediated synthesis method to prepare anatase-free and hierarchical TS-1 for olefin epoxidation.A series of hierarchical TS-1 zeolites were prepared by introducing aromatic compounds containing different functional groups via the crystallization process.The formation of intercrystalline mesopores and insertion of titanium into framework were facilitated at different extent.The synergistic coordination of carboxyl and hydroxyl in aromatic compounds with Ti(OH)4 realizes the uniform distribution of titanium species and eliminates the generation of anatase.Noteworthily,eight machine learning models were trained to reveal the mechanism of additive functional groups and preparation conditions on anatase formation and microstructure optimization.The prediction accuracy of most models can reach more than 80%.Benefiting from the larger mesopore volumes(0.37 cm3⋅g−1)and higher content of framework Ti species,TS-DHBDC-48h samples exhibit a higher catalytic performance than other zeolites,giving 1-hexene conversion of 49.3%and 1,2-epoxyhenane selectivity of 99.9%.The paper provides a facile aromatic compounds-mediated synthesis strategy and promotes the application of machine learning toward the design and optimization of new zeolites.展开更多
Hydrogen peroxide was supported on polyvinylpyrrolidone to afford a stable and mild oxidizing reagent. Activated aromatic compounds were reacted with PVP-H2O2 in the presence of KI or I2 and a catalytic amount of H3PW...Hydrogen peroxide was supported on polyvinylpyrrolidone to afford a stable and mild oxidizing reagent. Activated aromatic compounds were reacted with PVP-H2O2 in the presence of KI or I2 and a catalytic amount of H3PW12O40 in refluxing CH2Cl2 to afford the corresponding iodinated arenes.展开更多
Various single-ring aromatic compounds in water sources are of great concern due to its hazardous impact on the environment and human health.The fluorescence excitation-emission matrix(EEMs)spectrophotometry is a usef...Various single-ring aromatic compounds in water sources are of great concern due to its hazardous impact on the environment and human health.The fluorescence excitation-emission matrix(EEMs)spectrophotometry is a useftil method to identify organic pollutants in water.This study provides a detailed insight into the fluorescence properties of the 14 selected toxic single-ring aromatic compounds by experimental and theoretical analysis.The theoretical analysis were done with Time-Dependent Density Functional Theory(TD-DFT)and B3LYP/6-31G(d,p)basis set,whereas,Polarizable Continuum Model(PCM)was used to consider water as solvent.The selected compounds displayed their own specific excitation-emission(Ex/Em)wavelengths region,at Ex<280 nm and Em<340 nm,respectively.Whereas the theoretical Ex/Em was observed as.Ex at 240 nm-260 nm and Em at 255 nm-300 nm.Aniline as a strong aromatic base has longer Em(340 nm)than alkyl,carbonyl,and halogens substituted benzenes.The lone pair of electrons at amide substituent serves as a 7r-electron contributor into the aromatic ring,hence increasing the stability and transition energy,which results in longer emission and low quantum yield for the aniline.The fluorescence of halogenated benzenes illustrates an increase in the HOMO-LUMO energy gap and a decrease in quantum yield associated with atomic size(F>Cl>Br>I).In this study the theoretical results are in line with experimental ones.The understanding of fluorescence and photophysical properties are of great importance in the identification of these compounds in the water.展开更多
基金We thank the Natural Science Foundation of Shanxi Province(202103021224439)National Natural Science Foundation of China(22075308)for financial support.
文摘The aromatic compounds,including o-xylene,m-xylene,p-xylene,and ethylbenzene,primarily originate from the catalytic reforming of crude oil,and have a wide variety of applications.However,because of similar physical and chemical properties,these compounds are difficult to be identified by gas chromatography(GC)without standard samples.With the development of modern nuclear magnetic resonance(NMR)techniques,NMR has emerged as a powerful and efficient tool for the rapid analysis of complex and crude mixtures without purification.In this study,the parameters of one-dimensional(1D)total correlation spectroscopy(TOCSY)NMR techniques,including 1D selective gradient TOCSY and 1D chemicalshift-selective filtration(CSSF)with TOCSY,were optimized to obtain comprehensive molecular structure information.The results indicate that the overlapped signals in NMR spectra of nonpolar aromatic compounds(including o-xylene,m-xylene,p-xylene and ethylbenzene),polar aromatic compounds(benzyl alcohol,benzaldehyde,benzoic acid),and aromatic compounds with additional conjugated bonds(styrene)can be resolved in 1D TOCSY.More importantly,full molecular structures can be clearly distinguished by setting appropriate mixing time in 1D TOCSY.This approach simplifies the NMR spectra,provides structural information of entire molecules,and can be applied for the analysis of other structural isomers.
基金Project supported by the Pilot Project of Knowledge Innovation Program of Chinese Academy of Sciences (No. KZCX2-YW-G-009)the National Natural Science Foundation of China (No. 20577067, 30230010).
文摘Many nitrogen-containing aromatic compounds (NACs), such as nitrobenzene (NB), 4-nitrophenol (4-NP), aniline (AN), and 2,4-dinitrophenol (2,4-DNP), are environmentally hazardous, and their removal from contaminated water is one of the main challenges facing wastewater treatment plants. In this study, synthetic wastewater containing NB, 4-NP, 2,4-DNP, and AN at concentrations ranging from 50 to 180 mg/L was fed into a sequencing batch reactor (SBR). Analyses of the SBR system indicated that it simultaneously removed more than 99% of the NACs at loading rates of 0.36 kg NB/(m^3·d), 0.3 kg 4-NP/(m^3·d), 0.25 kg AN/(m^3·d), and 0.1 kg 2,4-DNP/(m^3·d). Bacterial groups of Bacteriodetes, Candidate division TM7, α-Proteobacteria, and β-Proteobacteria were dominant in the clone libraries of 16S rRNA genes retrieved from the microbial communities in the SBR system. "Cycle tests" designed to alter feeding and aeration parameters of the SBR system demonstrated that the resident microbial biome of the SBR system responded rapidly to changing conditions. Consumption of O2 was concomitant with the apparent mineralization of NACs. Aromatic ring-cleaving dioxygenase activities suggested that (1) AN and NB were degraded via catechol 2,3-dioxygenase; (2) 4-NP was degraded via 1,2,4-benzentriol 1,2-dioxygenase; and (3) 2,4-DNP was degraded via an unresolved pathway.
基金supported in part by a Grant-in-Aid for Encouragement of Young Scientists A (No.21681010) from the Ministry of Education,Culture,Sports,Science and Technology of Japansupported in part by a Grant-in-Aid for Encouragement of Young Scientists B (No.19710060) from the Ministry of Education,Culture,Sports,Science and Technology of Japan
文摘Removal experiments of phenol, aniline, 2,4-dichlorophenol, nonylphenol and bisphenol A (BPA) using Spirodela polyrrhiza- bacterial associations revealed that all compounds but BPA underwent accelerated removal. The mechanisms differed depending on the substrates. It was found that S. polyrrhiza has a great ability to release phenolic compound-rich root exudates, and the exudates seem to stimulate bacterial degradation of a variety of aromatic compounds.
基金The National Key Basic Research Program of China under contract No.2013CB429700the National Special Fund for the 12th Five Year Plan of COMRA under contract Nos DY125-12-R-02,DY125-12-R-05 and DY125-11-R-05+2 种基金the National Natural Science Foundation of China under contract Nos 41325021,40830849 and 40976027the Strategic Priority Research Program of the Chinese Academy of Sciences under contract No.XDA11030302the Shandong Province Natural Science Foundation of China for Distinguished Young Scholars under contract No.JQ200913
文摘10 samples of sediments obtained from the South Mid-Atlantic Ridge were measured for the abundances and distributions of polycyclic aromatic compounds(PAHs). The total concentrations of PAHs(∑PAHs) ranged from 2.768 to 9.826 μg/g dry sediment. The ∑PAHs was higher in sample 22V-TVG10 and sample 26V-TVG05 which were close to hydrothermal fields, with the lowest value in sample 22V-TVG14 which was farthest from hydrothermal fields, suggesting a probable hydrothermal origin of ∑PAHs of samples. Approximately nine kinds of PAHs were identified, and low molecular mass tricyclic and tetracyclic aromatic compounds were predominant in the samples. The concentrations of fluoranthene which were typical as hydrothermal alteration compounds were the highest among PAHs with dry weight between 0.913–3.157 μg/g. The phenanthrene homologue was most abundant in the samples, and the ratios between parent phenanthrene and methylphenanthrene which probably reflected the degree of hydrothermal alteration ranged from 0.097 to 1.602. The sample 22V-TVG10 possessing a maximum ratio value showed the intense influence of the hydrothermal alteration on this sample, which might further imply that PAHs in sediments were mainly derived from the hydrothermal alteration.
基金supported by the Natural Science Foundation of Fujian Province (D0710019)the Natural Science Foundation of Overseas Chinese Affairs Office of the State Council (06QZR09)
文摘With the artificial neural network(ANN) method combined with the multiple linear regression(MLR),based on a series of quantum chemical descriptors and molecular connectivity indexes,quantitative structure-activity relationship(QSAR) models to predict the acute toxicity(-lgEC50) of substituted aromatic compounds to Photobacterium phosphoreum were established.Four molecular descriptors that appear in the MLR model,namely,the second order valence molecular connectivity index(2XV),the energy of the highest occupied molecular orbital(EHOMO),the logarithm of n-octyl alcohol/water partition coefficient(logKow) and the Connolly molecular area(MA),were inputs of the ANN model.The root-mean-square error(RMSE) of the training and validation sets of the ANN model are 0.1359 and 0.2523,and the correlation coefficient(R) is 0.9810 and 0.8681,respectively.The leave-one-out(LOO) cross validated correlation coefficient(Q L2OO) of the MLR and ANN models is 0.6954 and 0.6708,respectively.The result showed that the two methods are complementary in the calculations.The regression method gave support to the neural network with physical explanation,and the neural network method gave a more accurate model for QSAR.In addition,some insights into the structural factors affecting the acute toxicity and toxicity mechanism of substituted aromatic compounds were discussed.
文摘Quantitative structure activity relationships(QSARs)were developed for 43 aromatic compounds toxicity to Photobacterium phosphoreum and Daphnia magna based on four methods: octanol/water partition coefficient, linear solvation energy relationship, molecular connectivity index and group contribution. Through the evaluation of four QSAR methods, LSER was proved to be the best. And it applied to the widest range of chemicals with the greatest accuracy.
文摘A simple and efficient method for the iodination of aromatic compounds has been achieved in the presence of iodine and 1,4- bis(triphenylphosphonium)-2-butene peroxodisulfate.
基金supported by the Natural Science Foundation of Fujian Province (D0710019)the Natural Science Foundation of Overseas Chinese Affairs Office of the State Council (09QZR07)
文摘10 quantum chemical descriptors of 21 aromatic compounds have been calculated by the semi-empirical quantum chemical method AM1. The Quantitative Structure-Biodegradability Relationships (QSBR) studies were performed by the multiple linear regression (MLR), principal component regression (PCR) and back propagation artificial neural network (BP-ANN), respectively. The root mean square error (RMSE) of the training and validation sets of the BP-ANN model are 0.1363 and 0.0244, the mean absolute percentage errors (MAPE) are 0.1638 and 0.0326, the squared correlation coefficients (R^2) are 0.9853 and 0.9996, respectively. The results show that the BP-ANN model achieved a better prediction result than those of MLR and PCR. In addition, some insights into the structural factors affecting the aerobic biodegradation mechanism were discussed in detail.
文摘The seleno substituted aromatic compounds were prepared via the Diels-Alder reaction of seleno substituted 3-sulfolenes with dimethyl acetylenedicarboxylate followed by DDQ dehydrogenation.
基金This work was financially supported by the National Basic Research Program of China (2003CB415002), the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in Jiangsu Province (04KJB150149)
文摘29 aromatic compounds were computed at the HF/6-31G^* level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) (r^2= 0.8993, q^2=0.8559) between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis (-lgGC50) was thus obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r^2=0.9268, q^2=0.8960) relating to -lgGC50 was achieved. The two equations obtained in this work by HF/6-31G^* are both more advantageous than that from AM 1.
文摘A comprehensive summary for the study on the monitoring of potential carcinogenicpolycyclic aromatic compounds (PACs) in the emission of coal combustion is presented in this pa-per. Some PACs in the stack gases of coal-fired boiler have been determined with a procedure whichconsists of isokinetic stack sampling, extraction, preseparation and some instrumental analysis stepssuch as gas chromatographylmass spectrometry (GC/MS), high performance liquid chromatographyfHPLC), room temperature phosphorimetry (RTP) and synchronous fluorescence spectroscopy (SFS)and so on. The results indicate that the air pollution of PACs in China are related closely to thecoal combustion.
基金Supported by the Ministry of Environmental Protection of China(No.2011467037)
文摘Quantitative structure-activity relationship (QSAR) model was developed for pre- dicting the mutagenicity of aromatic compounds. The log revertants data of S. typhimurium TA98 strain from Ames test have been collected. 225 aromatic compounds were randomly divided into the training set with 186 molecules and test set with 39 molecules. Multiple linear regression (MLR) analysis was used to select six descriptors from thousands of descriptors calculated by semi- empirical AM l and E-dragon methods. The final QSAR model with six descriptors was internal and external validated. In addition, to validate the utility of our QSAR model for the chemical evaluation, three aromatic compounds were taken to test the predictive ability and reliability of the model experimentally. The compounds selected for testing were not based on the predictions, thus spanning the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirmed this approach as a useful means of predicting likely mutagenic risk of aromatic compounds.
文摘Heteroatom-directed aromatic lithiation reactions used for the regiospecific synthesis of o-isopropyl substituted phenolic and benzyl alcoholic compounds are described.
文摘The gas chromatographic separations of aromatic compounds using special mixed stationary phases consisting of pp-beta-CD+AgNO3, pp-beta-CD+TINO3, pp-beta-CD+di-n-butly phthalate, pp-beta-CD+BPBHpB liquid crystalline, and bentone-34+AgNO3 were investigated. Besides pp-beta-CD+di-n-butyl phthalate, most of the separations deviated from the additivity and a synergistic effect was observed. The separation effects depend on the temperature and how mixing is accomplished.
文摘In the presence of Nafion/SiO2 nanocomposite catalyst, the benzylation of aromatic compounds with benzyl chloride proceeded to afford diphenylmethane derivatives in high yields. The catalyst showed high catalytic activity not only for electron-rich aromatic compounds, but also for electron-poor aromatic compounds. Under identical conditions, the self-benzylation of benzyl chloride, and dibenzylation and/or multi-benzylation of aromatic compounds were negligible.
基金thankful to National Natural Science Foundation of China(No.31730106,No.21704045)Jiangsu Provincial Key Research and Development Program,China(No.BE2021368)for supporting the work.
文摘Low molecular aromatic compounds are detrimental to the enzymatic hydrolysis of lignocellu-lose.However,the specific role of their functional groups remains unclear.Here,a series of nine aromatic compounds as additives were tested to understand their effect on the hydrolysis yield of microcrystalline cellulose(MCC)and alkaline pretreated wheat straw.Based on the results,the inhibition of aldehyde groups on MCC was greater than that of carboxyl groups,whereas for the alkaline pretreated wheat straw case,the inhibitory effect of aldehyde groups was lower than that of carboxyl groups.Increased methoxyl groups of aromatic compounds reduced the inhibitory ef-fect on enzymatic hydrolysis of both substrates.Stronger inhibition of aromatic compounds on MCC hydrolysis was detected in comparison with the alkaline pretreated wheat straw,indicating that the substrate lignin can offset the inhibition to a certain extent.Among all aromatic com-pounds,syringaldehyde with one aldehyde group and two methoxyl groups improved the glucan conversion of the alkaline pretreated wheat straw.
基金National Key Research and Development Program of China,Grant/Award Number:2021YFB3500700SINOPEC Research Institute of Petroleum Processing+3 种基金Natural Science Foundation of Guangdong Province of China,Grant/Award Number:2022A1515011918Scientific and Technological Innovation Foundation of Shunde Graduate SchoolUniversity of Science and Technology Beijing,Grant/Award Number:BK20AE003Fundamental Research Funds for the Central Universities,Grant/Award Number:FRF-IDRY-20-004。
文摘Simultaneous achievement of constructing mesopores and eliminating anatase is a long-term pursuit for enhancing the catalytic performance of TS-1.Here,we developed an aromatic compounds-mediated synthesis method to prepare anatase-free and hierarchical TS-1 for olefin epoxidation.A series of hierarchical TS-1 zeolites were prepared by introducing aromatic compounds containing different functional groups via the crystallization process.The formation of intercrystalline mesopores and insertion of titanium into framework were facilitated at different extent.The synergistic coordination of carboxyl and hydroxyl in aromatic compounds with Ti(OH)4 realizes the uniform distribution of titanium species and eliminates the generation of anatase.Noteworthily,eight machine learning models were trained to reveal the mechanism of additive functional groups and preparation conditions on anatase formation and microstructure optimization.The prediction accuracy of most models can reach more than 80%.Benefiting from the larger mesopore volumes(0.37 cm3⋅g−1)and higher content of framework Ti species,TS-DHBDC-48h samples exhibit a higher catalytic performance than other zeolites,giving 1-hexene conversion of 49.3%and 1,2-epoxyhenane selectivity of 99.9%.The paper provides a facile aromatic compounds-mediated synthesis strategy and promotes the application of machine learning toward the design and optimization of new zeolites.
文摘Hydrogen peroxide was supported on polyvinylpyrrolidone to afford a stable and mild oxidizing reagent. Activated aromatic compounds were reacted with PVP-H2O2 in the presence of KI or I2 and a catalytic amount of H3PW12O40 in refluxing CH2Cl2 to afford the corresponding iodinated arenes.
基金We are grateful for the financial support provided by the National Major Scientific Instrument Equipment Development Project(No.2017YFF0408500).
文摘Various single-ring aromatic compounds in water sources are of great concern due to its hazardous impact on the environment and human health.The fluorescence excitation-emission matrix(EEMs)spectrophotometry is a useftil method to identify organic pollutants in water.This study provides a detailed insight into the fluorescence properties of the 14 selected toxic single-ring aromatic compounds by experimental and theoretical analysis.The theoretical analysis were done with Time-Dependent Density Functional Theory(TD-DFT)and B3LYP/6-31G(d,p)basis set,whereas,Polarizable Continuum Model(PCM)was used to consider water as solvent.The selected compounds displayed their own specific excitation-emission(Ex/Em)wavelengths region,at Ex<280 nm and Em<340 nm,respectively.Whereas the theoretical Ex/Em was observed as.Ex at 240 nm-260 nm and Em at 255 nm-300 nm.Aniline as a strong aromatic base has longer Em(340 nm)than alkyl,carbonyl,and halogens substituted benzenes.The lone pair of electrons at amide substituent serves as a 7r-electron contributor into the aromatic ring,hence increasing the stability and transition energy,which results in longer emission and low quantum yield for the aniline.The fluorescence of halogenated benzenes illustrates an increase in the HOMO-LUMO energy gap and a decrease in quantum yield associated with atomic size(F>Cl>Br>I).In this study the theoretical results are in line with experimental ones.The understanding of fluorescence and photophysical properties are of great importance in the identification of these compounds in the water.