We consider the following simplified model for the Belousov-Zhabotinskii(B-Z) reaction:?u/?t=u(1-u-rv)+d?~2u/?x^2,?v/?t=-suv+?~2v/?x^2,where r and s are positive parameters, and d is the diffusing constant for the con...We consider the following simplified model for the Belousov-Zhabotinskii(B-Z) reaction:?u/?t=u(1-u-rv)+d?~2u/?x^2,?v/?t=-suv+?~2v/?x^2,where r and s are positive parameters, and d is the diffusing constant for the concen-tration u. Seeking travelling wave front solution and making an ansatz for the solution,we obtain a nonlinear system of algebraic equations. The system is solved using WuElimination and then we are able to find several exact solutions which are of interest.展开更多
The dynamical behaviour of the inorganic bromate oscillator catalyzed by manganese ions in the B-Z reaction is discussed, a three-variable nonlinear dynamical equations of the oscillation phenomena have been obtained,...The dynamical behaviour of the inorganic bromate oscillator catalyzed by manganese ions in the B-Z reaction is discussed, a three-variable nonlinear dynamical equations of the oscillation phenomena have been obtained, and an analytic solution and numerical results of the equations are given.展开更多
The thermokinetic behavior of the B-Z reaction system was influenced by both the chemical reaction-heat conduction coupling and the temperature undulation due to temperature controlling of heat compensation type. Qua...The thermokinetic behavior of the B-Z reaction system was influenced by both the chemical reaction-heat conduction coupling and the temperature undulation due to temperature controlling of heat compensation type. Quantitative research indicated that this kind of temperature fluctuation will lead to limit cycle degeneration and the periodic or quasi-periodic response behavior of the focus near a supercritical Hopf bifurcation .展开更多
AIM:To improve competitively differentiated polymerase chain reaction (CD-PCR) in detection of HBV basal core promoter mutation. METHODS: Recombinant plasmid of double point mutation A1762T/G1764A in basal core promot...AIM:To improve competitively differentiated polymerase chain reaction (CD-PCR) in detection of HBV basal core promoter mutation. METHODS: Recombinant plasmid of double point mutation A1762T/G1764A in basal core promoter of HBV constructed by site-directed mutagenesis was used as mutant control. To reveal the deficiency mechanism of CD-PCR, relationship between the circle number of PCR and the increased speed of products of each competitive primer was comparatively studied. Diversified amount of dNTPs and mutual primer of the competitive primers were tried to optimize CD-PCR. Optimized CD-PCR was evaluated by detecting A1762T/G1764A mutation in recombinant plasmids and clinical sera from patients with HBV infection. RESULTS: The deficiency mechanism of CD-PCR was that the products of mismatched competitive primer grew fast when the amplification of matched primer entered into plateau stage, which led to decrease in or disappearance of the difference in the amount of their products. This phenomenon could be eliminated by reducing dNTPs to 10μmol/L and mutual primer to about 100μmol/L Optimized CD-PCR could detect both mutant and wild strain independent of the amount of templates and the number of PCR cycles. Its detection limit was 103 copies/mL, about 50 copies/reaction. About 10% of mutant DNAs among wild type DNAs could be detected. A1762T/G1764A mutant was detected in 41.8% (51/122) of patients with HBV infection, but not detected in controls with negative HBsAg. CONCLUSION: Optimized CD-PCR can detect mutation independent of the amount of initial templates and the number of PCR cycles.展开更多
The Michael addition reactions of Z and E benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G^* level. The calculation results show that both addition reactions are concerted proce...The Michael addition reactions of Z and E benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G^* level. The calculation results show that both addition reactions are concerted processes accompanied by the migration of hydrogen from the atom oxygen to carbon. Both products Z and E nitrones have dipolar charge distributions and activities. Z isomer is more favorable in the reaction due to the barrier is lower.展开更多
Background: Children with seasonal influenza infection cause a significant burden of disease each year in the pediatric clinic. Influenza A and B viruses are the major types responsible for illness. A better understan...Background: Children with seasonal influenza infection cause a significant burden of disease each year in the pediatric clinic. Influenza A and B viruses are the major types responsible for illness. A better understanding of the periodicity facilitates the prevention and control of influenza in children. Objective: This study aims to analyze the epidemiological patterns and subtype characterization of influenza viruses among children in Shenzhen, China. Methods: Influenza samples were collected by nasopharyngeal swabs from influenza like illness patients in Shenzhen Children’s Hospital from January 2016 to December 2018. The positive cases and influenza subtypes were determined by gold labeled antigen detection and reverse transcriptase polymerase chain reaction. The influenza periodicity and age, subtype distribution as well as the association between climate parameters and different influenza subtypes were analyzed by SPSS 22.0. Results: The influenza positive rate during 2016-2018 was 21.0%, with a highest positive rate in the year 2018. The positive rate varied by month, season, and year describing a sequence of peaks presenting primarily in all year including spring, summer and winter. The characteristics of influenza peak were different in each year, with a spring peak in 2016 and a summer plus a winter-spring peaks in 2017 and 2018. In addition, influenza B exhibited a winter-spring seasonal pattern while influenza A displayed a more variable seasonality, highlighting influenza B rather than influenza A which had a negative association with climate parameters. Influenza-positive cases were older than influenza-negative cases (P P Conclusion: Influenza activity in children from Shenzhen typically displays both winter-spring and summer peaks. Influenza A epidemic occurred separately or co-circulated with influenza B, with a winter-spring pattern for influenza B and a much more variable seasonality for influenza A. Influenza B had a negative association with climate parameters. In addition, hospitalization with influenza often occurs in younger individuals infected with influenza A.展开更多
Blood transfusion saves lives and reduces morbidity and mortality for a large number of diseases and clinical conditions, but it is not without danger. The aim of this study was to determine the seroprevalence of HIV ...Blood transfusion saves lives and reduces morbidity and mortality for a large number of diseases and clinical conditions, but it is not without danger. The aim of this study was to determine the seroprevalence of HIV and hepatitis B in blood donors received at the regional Blood Transfusion Centre of N’Zérékoré (Guinea). This was a 5-year retrospective analytical study. We included records of blood donors aged 18 to 60 years admitted to the N’Zérékoré Regional Blood Transfusion Centre for blood donation from January 2016 to December 2020. We performed a descriptive analysis followed by Chi-2 or Fish-er-exact tests and the Student or Wilcoxon test, followed by multivariate logistic regression. In this study, donor age ranged from 18 - 60 years, with a pre-dominance of donors aged 25 - 34 (44.2%). Male donors were the most represented in our study (79.0% versus 21.0% female). More than half of the donors were blood group O (55.6%). We observed a seroprevalence of 3.6% for HIV, 13.4% for HBsAg and 0.2% for co-infection. In our series, age 25 - 34 (OR = 1.89 and P = 0.001) and 35 - 44 for HIV (OR = 2.01 and P = 0.001), HBsAgserostatus (OR = 3.04 and P = 0.001) and blood donation history (OR of 3.04 and P = 0.001) were factors associated with HIV positivity (P < 0.05). In our study, HIV serostatus (OR = 3.04 and P = 0.001) and blood donation history (OR = 0.01 and P = 0.001) were factors associated with HBsAgseropositivity. We reported a high prevalence of HIV and HBsAg. Sex, serological status and blood donation history were associated factors.展开更多
An efficient and novel procedure for the preparation of pyrazolo[3,4-b]pyridine derivatives through multi-component reaction of aldehyde, 5-amino-3-methyl-1-phenylpyrazole and malononitrile or cyanoacetate in [bmim][B...An efficient and novel procedure for the preparation of pyrazolo[3,4-b]pyridine derivatives through multi-component reaction of aldehyde, 5-amino-3-methyl-1-phenylpyrazole and malononitrile or cyanoacetate in [bmim][BF4] is described in this paper. Advantages of the method presented here include mild conditions, high yields together with a green nature and ease of recovery and reuse of the reaction medium.展开更多
A simulation method for measurement of the cross-section of the^(14)N(n,a)^(11)B reaction with gas and solid samples using a gridded ionization chamber(GIC)has been established.Using the simulation,the experimental sp...A simulation method for measurement of the cross-section of the^(14)N(n,a)^(11)B reaction with gas and solid samples using a gridded ionization chamber(GIC)has been established.Using the simulation,the experimental spectra of both^(14)N(n,a)^(11)B events and background from other reactions can be predicted,and the experimental scheme can be optimized.According to the simulation results,the optimal experimental parameters,including the pressure of the working gas and the compositions of the working gas and the sample,can be determined.In addition,the simulation results can be used to determine the valid event area and calculate the detection efficiency for valid events.A measurement of the cross-sections of the^(14)N(n,a)^(11)B reaction at E_(n)=4.25,4.50,4.75,5.00,5.25,and 5.50 MeV,based on the 4.5-MV Van de Graff accelerator at Peking University(PKU)using a GIC as the detector for the outgoing a particles,has been performed.The good agreement of the spectra from the simulation and experiment demonstrated the universality of this simulation method,which can be used to accurately measure neutroninduced light-charged particle emission reactions.展开更多
The vinylidene-bridged cluster μ_3-FcCHCFeCo_2(CO)_9 2 was prepared by the expansionreaction of ferrocenyl-acetylene dicobalt complex μ-FcCCHCo_2(CO)_6 1. Benzylideneacetone-tricarbonyliron [(BDA)Fe(CO)_3] was used ...The vinylidene-bridged cluster μ_3-FcCHCFeCo_2(CO)_9 2 was prepared by the expansionreaction of ferrocenyl-acetylene dicobalt complex μ-FcCCHCo_2(CO)_6 1. Benzylideneacetone-tricarbonyliron [(BDA)Fe(CO)_3] was used as the source of Fe(CO)_3. The molecular structure of thecluster 2 was detendned by x-ray structural analysis.展开更多
The Michael addition reactions of Z and E 4-methyl-benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G* level.The calculation results show that both addition reactions are concerted...The Michael addition reactions of Z and E 4-methyl-benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G* level.The calculation results show that both addition reactions are concerted processes accompanied by the migration of hydrogen from the atom oxygen to carbon.Both products Z and E nitrones have dipolar charge distributions and activities.Z isomer is more favorable in the reaction due to the barrier is lower.展开更多
The decarboxylation of pyrrole-2-carboxylic acid in acid solutions was elucidated by full optimization with the CPCM solvation model at the B3LYP/6-31 l++G(d,p) level. Compared with the single-point energy calcula...The decarboxylation of pyrrole-2-carboxylic acid in acid solutions was elucidated by full optimization with the CPCM solvation model at the B3LYP/6-31 l++G(d,p) level. Compared with the single-point energy calculation, CPCM full optimization is better to model solvent environments to gain reasonable reaction mechanisms. The π interactions play a significant role in the decarboxylation of pyrrole-2-carboxylic acid (R). Firstly, the a hydrogen is protonated, but all of the carbonyl hydration pathways bear relatively higher energy barriers. The carbonyl group can rove over the pyrrole ring, but it does not lead to the speciation of pyrrole and protonated carbon dioxide for the latter is an energy-rich species. The decarboxylation mechanism proposed here is that, the protonated pyrrole-2-carboxylic acid (RH) decarboxylates via direct C-C bond cleavage with the aid of a water molecule to accommodate the proton on the carbonyl group.展开更多
The SCR reaction mechanism of NO with C3H6catalyzed by CuO was studied by the method of Density Functional Theory(DFT)at the B3LYP/LanL2DZ levels.The optimized geometries of the stationary points on the potential surf...The SCR reaction mechanism of NO with C3H6catalyzed by CuO was studied by the method of Density Functional Theory(DFT)at the B3LYP/LanL2DZ levels.The optimized geometries of the stationary points on the potential surface were obtained and the transition state was confirmed by IRC and vibration analysis.The activation energy was calculated being 34.26 kJ/mol.It was shown that propylene reacted firstly with Cu forming intermediate,and then nitrogen monoxide immediately reacted with the intermediate to be reduced.It was proved to be a direct interaction mechanism.展开更多
DFT/6-31G^* calculations were applied to study the direct aldol reaction between acetone and 4-nitrobenzaldehyde catalyzed by (S)-proline. Four transition states associated with the stereo-controlling step, corresp...DFT/6-31G^* calculations were applied to study the direct aldol reaction between acetone and 4-nitrobenzaldehyde catalyzed by (S)-proline. Four transition states associated with the stereo-controlling step, corresponding to syn and anti arrangements of methylene moiety related to the carboxylic acid group in enamine intermediate and re and si attacks to the aldehyde carbonyl carbon have been obtained. The solvent effect of DMSO was investigated with polarized continuum model. The computed energies of transition states reveal the stereo-selectivity of the reaction.展开更多
The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-(2-methoxyphenyl)-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by densit...The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-(2-methoxyphenyl)-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.展开更多
基金This work is supporred the National Natural Science Foundation of China.
文摘We consider the following simplified model for the Belousov-Zhabotinskii(B-Z) reaction:?u/?t=u(1-u-rv)+d?~2u/?x^2,?v/?t=-suv+?~2v/?x^2,where r and s are positive parameters, and d is the diffusing constant for the concen-tration u. Seeking travelling wave front solution and making an ansatz for the solution,we obtain a nonlinear system of algebraic equations. The system is solved using WuElimination and then we are able to find several exact solutions which are of interest.
基金Supported by the Natural Science Foundation of Liaoning Educational Committee(No.9970311012).
文摘The dynamical behaviour of the inorganic bromate oscillator catalyzed by manganese ions in the B-Z reaction is discussed, a three-variable nonlinear dynamical equations of the oscillation phenomena have been obtained, and an analytic solution and numerical results of the equations are given.
文摘The thermokinetic behavior of the B-Z reaction system was influenced by both the chemical reaction-heat conduction coupling and the temperature undulation due to temperature controlling of heat compensation type. Quantitative research indicated that this kind of temperature fluctuation will lead to limit cycle degeneration and the periodic or quasi-periodic response behavior of the focus near a supercritical Hopf bifurcation .
基金Supported by the Science Foundation of Guangdong Province,No.99M04801G
文摘AIM:To improve competitively differentiated polymerase chain reaction (CD-PCR) in detection of HBV basal core promoter mutation. METHODS: Recombinant plasmid of double point mutation A1762T/G1764A in basal core promoter of HBV constructed by site-directed mutagenesis was used as mutant control. To reveal the deficiency mechanism of CD-PCR, relationship between the circle number of PCR and the increased speed of products of each competitive primer was comparatively studied. Diversified amount of dNTPs and mutual primer of the competitive primers were tried to optimize CD-PCR. Optimized CD-PCR was evaluated by detecting A1762T/G1764A mutation in recombinant plasmids and clinical sera from patients with HBV infection. RESULTS: The deficiency mechanism of CD-PCR was that the products of mismatched competitive primer grew fast when the amplification of matched primer entered into plateau stage, which led to decrease in or disappearance of the difference in the amount of their products. This phenomenon could be eliminated by reducing dNTPs to 10μmol/L and mutual primer to about 100μmol/L Optimized CD-PCR could detect both mutant and wild strain independent of the amount of templates and the number of PCR cycles. Its detection limit was 103 copies/mL, about 50 copies/reaction. About 10% of mutant DNAs among wild type DNAs could be detected. A1762T/G1764A mutant was detected in 41.8% (51/122) of patients with HBV infection, but not detected in controls with negative HBsAg. CONCLUSION: Optimized CD-PCR can detect mutation independent of the amount of initial templates and the number of PCR cycles.
基金supported by the National Natural Science Foundation of China(No.20373033).
文摘The Michael addition reactions of Z and E benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G^* level. The calculation results show that both addition reactions are concerted processes accompanied by the migration of hydrogen from the atom oxygen to carbon. Both products Z and E nitrones have dipolar charge distributions and activities. Z isomer is more favorable in the reaction due to the barrier is lower.
文摘Background: Children with seasonal influenza infection cause a significant burden of disease each year in the pediatric clinic. Influenza A and B viruses are the major types responsible for illness. A better understanding of the periodicity facilitates the prevention and control of influenza in children. Objective: This study aims to analyze the epidemiological patterns and subtype characterization of influenza viruses among children in Shenzhen, China. Methods: Influenza samples were collected by nasopharyngeal swabs from influenza like illness patients in Shenzhen Children’s Hospital from January 2016 to December 2018. The positive cases and influenza subtypes were determined by gold labeled antigen detection and reverse transcriptase polymerase chain reaction. The influenza periodicity and age, subtype distribution as well as the association between climate parameters and different influenza subtypes were analyzed by SPSS 22.0. Results: The influenza positive rate during 2016-2018 was 21.0%, with a highest positive rate in the year 2018. The positive rate varied by month, season, and year describing a sequence of peaks presenting primarily in all year including spring, summer and winter. The characteristics of influenza peak were different in each year, with a spring peak in 2016 and a summer plus a winter-spring peaks in 2017 and 2018. In addition, influenza B exhibited a winter-spring seasonal pattern while influenza A displayed a more variable seasonality, highlighting influenza B rather than influenza A which had a negative association with climate parameters. Influenza-positive cases were older than influenza-negative cases (P P Conclusion: Influenza activity in children from Shenzhen typically displays both winter-spring and summer peaks. Influenza A epidemic occurred separately or co-circulated with influenza B, with a winter-spring pattern for influenza B and a much more variable seasonality for influenza A. Influenza B had a negative association with climate parameters. In addition, hospitalization with influenza often occurs in younger individuals infected with influenza A.
文摘Blood transfusion saves lives and reduces morbidity and mortality for a large number of diseases and clinical conditions, but it is not without danger. The aim of this study was to determine the seroprevalence of HIV and hepatitis B in blood donors received at the regional Blood Transfusion Centre of N’Zérékoré (Guinea). This was a 5-year retrospective analytical study. We included records of blood donors aged 18 to 60 years admitted to the N’Zérékoré Regional Blood Transfusion Centre for blood donation from January 2016 to December 2020. We performed a descriptive analysis followed by Chi-2 or Fish-er-exact tests and the Student or Wilcoxon test, followed by multivariate logistic regression. In this study, donor age ranged from 18 - 60 years, with a pre-dominance of donors aged 25 - 34 (44.2%). Male donors were the most represented in our study (79.0% versus 21.0% female). More than half of the donors were blood group O (55.6%). We observed a seroprevalence of 3.6% for HIV, 13.4% for HBsAg and 0.2% for co-infection. In our series, age 25 - 34 (OR = 1.89 and P = 0.001) and 35 - 44 for HIV (OR = 2.01 and P = 0.001), HBsAgserostatus (OR = 3.04 and P = 0.001) and blood donation history (OR of 3.04 and P = 0.001) were factors associated with HIV positivity (P < 0.05). In our study, HIV serostatus (OR = 3.04 and P = 0.001) and blood donation history (OR = 0.01 and P = 0.001) were factors associated with HBsAgseropositivity. We reported a high prevalence of HIV and HBsAg. Sex, serological status and blood donation history were associated factors.
基金the National Natural Science Foundation of China(No.20573034).
文摘An efficient and novel procedure for the preparation of pyrazolo[3,4-b]pyridine derivatives through multi-component reaction of aldehyde, 5-amino-3-methyl-1-phenylpyrazole and malononitrile or cyanoacetate in [bmim][BF4] is described in this paper. Advantages of the method presented here include mild conditions, high yields together with a green nature and ease of recovery and reuse of the reaction medium.
基金supported by the National Natural Science Foundation of China(No.12075008)Science and Technology on Nuclear Data Laboratory,China Nuclear Data Centerthe State Key Laboratory of Nuclear Physics and Technology,Peking University(No.NPT2020KFJ22)。
文摘A simulation method for measurement of the cross-section of the^(14)N(n,a)^(11)B reaction with gas and solid samples using a gridded ionization chamber(GIC)has been established.Using the simulation,the experimental spectra of both^(14)N(n,a)^(11)B events and background from other reactions can be predicted,and the experimental scheme can be optimized.According to the simulation results,the optimal experimental parameters,including the pressure of the working gas and the compositions of the working gas and the sample,can be determined.In addition,the simulation results can be used to determine the valid event area and calculate the detection efficiency for valid events.A measurement of the cross-sections of the^(14)N(n,a)^(11)B reaction at E_(n)=4.25,4.50,4.75,5.00,5.25,and 5.50 MeV,based on the 4.5-MV Van de Graff accelerator at Peking University(PKU)using a GIC as the detector for the outgoing a particles,has been performed.The good agreement of the spectra from the simulation and experiment demonstrated the universality of this simulation method,which can be used to accurately measure neutroninduced light-charged particle emission reactions.
文摘The vinylidene-bridged cluster μ_3-FcCHCFeCo_2(CO)_9 2 was prepared by the expansionreaction of ferrocenyl-acetylene dicobalt complex μ-FcCCHCo_2(CO)_6 1. Benzylideneacetone-tricarbonyliron [(BDA)Fe(CO)_3] was used as the source of Fe(CO)_3. The molecular structure of thecluster 2 was detendned by x-ray structural analysis.
文摘The Michael addition reactions of Z and E 4-methyl-benzaldoximes with propene were investigated theoretically by DFT method at B3LYP/6-31G* level.The calculation results show that both addition reactions are concerted processes accompanied by the migration of hydrogen from the atom oxygen to carbon.Both products Z and E nitrones have dipolar charge distributions and activities.Z isomer is more favorable in the reaction due to the barrier is lower.
基金supported by the National Natural Science Foundation of China(11174215)Natural Science Foundation of Shandong Province(ZR2012BL10 and ZR2010BL017)+1 种基金the University Science and Technology Project of Shandong Province(No.J13LD05)the Science and Technology Planning Project of Tai'an City(20102024)
文摘The decarboxylation of pyrrole-2-carboxylic acid in acid solutions was elucidated by full optimization with the CPCM solvation model at the B3LYP/6-31 l++G(d,p) level. Compared with the single-point energy calculation, CPCM full optimization is better to model solvent environments to gain reasonable reaction mechanisms. The π interactions play a significant role in the decarboxylation of pyrrole-2-carboxylic acid (R). Firstly, the a hydrogen is protonated, but all of the carbonyl hydration pathways bear relatively higher energy barriers. The carbonyl group can rove over the pyrrole ring, but it does not lead to the speciation of pyrrole and protonated carbon dioxide for the latter is an energy-rich species. The decarboxylation mechanism proposed here is that, the protonated pyrrole-2-carboxylic acid (RH) decarboxylates via direct C-C bond cleavage with the aid of a water molecule to accommodate the proton on the carbonyl group.
基金Sponsored by the Education Department of Heilongjiang Province(Grant No.11511117).
文摘The SCR reaction mechanism of NO with C3H6catalyzed by CuO was studied by the method of Density Functional Theory(DFT)at the B3LYP/LanL2DZ levels.The optimized geometries of the stationary points on the potential surface were obtained and the transition state was confirmed by IRC and vibration analysis.The activation energy was calculated being 34.26 kJ/mol.It was shown that propylene reacted firstly with Cu forming intermediate,and then nitrogen monoxide immediately reacted with the intermediate to be reduced.It was proved to be a direct interaction mechanism.
基金This project was supported by the Research Foundation of Key Laboratory of Organic Synthesis of Jiangsu Province (No. JSK010)
文摘DFT/6-31G^* calculations were applied to study the direct aldol reaction between acetone and 4-nitrobenzaldehyde catalyzed by (S)-proline. Four transition states associated with the stereo-controlling step, corresponding to syn and anti arrangements of methylene moiety related to the carboxylic acid group in enamine intermediate and re and si attacks to the aldehyde carbonyl carbon have been obtained. The solvent effect of DMSO was investigated with polarized continuum model. The computed energies of transition states reveal the stereo-selectivity of the reaction.
基金Project supported by the Scientific and Technological Research Program of Chongqing Municipal Education Commission(KJ1601215,KJ15012002)the Ministry of Education “Chunhui Plan”(Z2016177)
文摘The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-(2-methoxyphenyl)-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.