Time-of-flight（TOF） mass spectra of molecular butanone clusters were measured under the irradiation of photons at 355 and 118 nm. Butanone molecular parent ion and several series of butanone cluster fragments such ...Time-of-flight（TOF） mass spectra of molecular butanone clusters were measured under the irradiation of photons at 355 and 118 nm. Butanone molecular parent ion and several series of butanone cluster fragments such as （CH3COC2H5）nH＋, （CH3COC2H5）nC2H5＋, （CH3COC2H5）nCH3CO＋ and （CH3COC2H5）nC2H5CO＋ were observed. Odd-even variation pattern in the intensity of （CH3COC2H5）nCH3CO＋ is obvious from n=4 to 8. A connection is es-tablished between the fragment clusters （CH3COC2H5）nCH3CO＋ and the neutral clusters （CH3COC2H5）n＋1 based on the consideration of butanone cluster dissociation mainly by losing a radical C2H5？. The stability variation of the neutral clusters calculated via the HF-B3LYP method based on DFT is in agreement with the observed phenomena experimentally, indicating （CH3COC2H5）n＋1（n＋1=5,7） with a ring structure are with higher stability over the adjacent even-number clusters.展开更多
The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the ...The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.展开更多
The title compound, [t-BuCOCH(C2H2N3)(C6H4N3)], has been prepared and characterized by elemental analysis, IR spectrum and X-ray studies. It crystallizes in mono-clinic, space group C2/c with a = 11.563(3), b = 10.906...The title compound, [t-BuCOCH(C2H2N3)(C6H4N3)], has been prepared and characterized by elemental analysis, IR spectrum and X-ray studies. It crystallizes in mono-clinic, space group C2/c with a = 11.563(3), b = 10.906(3), c = 23.602(5) ? b = 98.35(3)? C14H16N6O, Mr = 284.33, V = 2944.8(13) 3, Z = 8, Dc = 1.283 g/cm3, F(000) = 1200, = 0.087 mm-1, R = 0.0535 and wR = 0.1046. The crystal structure consists of discrete 2,2-dimethyl-4-[1H-(1,2,4-triazolyl)]-4-[1H-benzotriazolyl]-3-butanones. The planes of carbonyl group and benzotriazole ring form the dihedral angle of 89.14(1). The molecules of the title compound are connected to each other through extensive hydrogen bonds to form hydrogen networks. Elemen- tal analysis and IR spectra are in good agreement with the structural data.展开更多
The isobaric vapor-liquid equilibrium data of butanone(1)-N, N-dimethylformamide (DMF)(2) at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene(1)-DMF(2) at 100.92kPa were measured using a modified Rose-Williams still. ...The isobaric vapor-liquid equilibrium data of butanone(1)-N, N-dimethylformamide (DMF)(2) at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene(1)-DMF(2) at 100.92kPa were measured using a modified Rose-Williams still. The above data met the thermodynamic consistency test and were correlated with the Wilson,NRTL, and UNIQUAC equations. These data can be used in the analysis and design of the process that involves separating DMF from butanone and toluene in the leather synthesis industry.展开更多
The isobaric vapor-liquid equilibrium data of butanone1-N, N-dimethylformamide DMF2 at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene1-DMF2 at 100.92kPa were measured using a modified Rose–Williams still. The above...The isobaric vapor-liquid equilibrium data of butanone1-N, N-dimethylformamide DMF2 at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene1-DMF2 at 100.92kPa were measured using a modified Rose–Williams still. The above data met the thermodynamic consistency test and were correlated with the Wilson, NRTL, and UNIQUAC equations. These data can be used in the analysis and design of the process that involves separating DMF from butanone and toluene in the leather synthesis industry.展开更多
After the Tianjin Port 8.12 explosion, an enormous amount of potassium dichromate （K2Cr2O7） and butanone （CH3COCH2CH3） leaked into the coastal soil-groundwater system, which potentially threatened the environment ...After the Tianjin Port 8.12 explosion, an enormous amount of potassium dichromate （K2Cr2O7） and butanone （CH3COCH2CH3） leaked into the coastal soil-groundwater system, which potentially threatened the environment and human health. Determining the transport process of hazards is necessary to establish guidelines for remediating the contaminated area. This work aims to investigate the migration of potassium dichromate and butanone in the coastal soil-groundwater system through a coupling unsaturated-saturated numerical model, incorporating the HYDRUS model into the MODFLOW/ MT3D model. In the unsaturated zone, two-dimensional HYDRUS model was applied, and its recharge flux at the bottom boundary was utilized as the input of MODFLOW/MT3D model in the saturated zone. Results showed that Cr2O^（2-）7 migrated much faster than butanone in the unsaturated zone and reached the water table in about 1 year. In comparison, butanone was unlikely to enter the aquifer even 5 years later with a migration depth of about 2.2 m. Driven by groundwater, the Cr2O^（2-）7 that entered the aquifer migrated about 161 m toward southeast 5 years later. In the saturated zone, the contamination plume covered mainly the southeast area due to the groundwater flow direction.展开更多
We substituted several environmentally friendly catalysts which included HY and H- β zeolites, various cation-exchanged β zeolites, and solid-supported ferric chloride for conventional catalysts for the synth...We substituted several environmentally friendly catalysts which included HY and H- β zeolites, various cation-exchanged β zeolites, and solid-supported ferric chloride for conventional catalysts for the synthesis of 3-(1-cyclohexenyl)-2-butanone from the reaction of ethylidenecyclohexane with acetic anhydride at room temperature. HY zeolite was found to be the most effective for this reaction, and gave the acylated product in a 72% yield under the conditions of n (ethylidenecyclohexane)/ n (acetic anhydride)/ m (HY zeolite)=1 mmol/10 mmol/0 100 g, reaction temperature 25 ℃ and reaction time 2 h. The used HY zeolite can be recovered, regenerated and gave almost the same yield as the fresh one. The lifetime of the HY zeolite is over 80 h. The effect of different factors on the reaction has also been investigated.展开更多
基金Supported by the National Natural Science Foundation of China(Nos.10404008, 10774056 and 10974070)Doctoral Fund of Ministry of Education of China
文摘Time-of-flight（TOF） mass spectra of molecular butanone clusters were measured under the irradiation of photons at 355 and 118 nm. Butanone molecular parent ion and several series of butanone cluster fragments such as （CH3COC2H5）nH＋, （CH3COC2H5）nC2H5＋, （CH3COC2H5）nCH3CO＋ and （CH3COC2H5）nC2H5CO＋ were observed. Odd-even variation pattern in the intensity of （CH3COC2H5）nCH3CO＋ is obvious from n=4 to 8. A connection is es-tablished between the fragment clusters （CH3COC2H5）nCH3CO＋ and the neutral clusters （CH3COC2H5）n＋1 based on the consideration of butanone cluster dissociation mainly by losing a radical C2H5？. The stability variation of the neutral clusters calculated via the HF-B3LYP method based on DFT is in agreement with the observed phenomena experimentally, indicating （CH3COC2H5）n＋1（n＋1=5,7） with a ring structure are with higher stability over the adjacent even-number clusters.
文摘The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-＊l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules.
基金Natural Science Foundation of Shandong Province (No. Y2002B06)
文摘The title compound, [t-BuCOCH(C2H2N3)(C6H4N3)], has been prepared and characterized by elemental analysis, IR spectrum and X-ray studies. It crystallizes in mono-clinic, space group C2/c with a = 11.563(3), b = 10.906(3), c = 23.602(5) ? b = 98.35(3)? C14H16N6O, Mr = 284.33, V = 2944.8(13) 3, Z = 8, Dc = 1.283 g/cm3, F(000) = 1200, = 0.087 mm-1, R = 0.0535 and wR = 0.1046. The crystal structure consists of discrete 2,2-dimethyl-4-[1H-(1,2,4-triazolyl)]-4-[1H-benzotriazolyl]-3-butanones. The planes of carbonyl group and benzotriazole ring form the dihedral angle of 89.14(1). The molecules of the title compound are connected to each other through extensive hydrogen bonds to form hydrogen networks. Elemen- tal analysis and IR spectra are in good agreement with the structural data.
基金Supported by the National Natural Science Foundation of China (No.20376073).
文摘The isobaric vapor-liquid equilibrium data of butanone(1)-N, N-dimethylformamide (DMF)(2) at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene(1)-DMF(2) at 100.92kPa were measured using a modified Rose-Williams still. The above data met the thermodynamic consistency test and were correlated with the Wilson,NRTL, and UNIQUAC equations. These data can be used in the analysis and design of the process that involves separating DMF from butanone and toluene in the leather synthesis industry.
基金the National Natural Science Foundation of China (No.20376073)
文摘The isobaric vapor-liquid equilibrium data of butanone1-N, N-dimethylformamide DMF2 at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene1-DMF2 at 100.92kPa were measured using a modified Rose–Williams still. The above data met the thermodynamic consistency test and were correlated with the Wilson, NRTL, and UNIQUAC equations. These data can be used in the analysis and design of the process that involves separating DMF from butanone and toluene in the leather synthesis industry.
基金supported by the National Natural Science Foundation of China(No.21656001)
文摘After the Tianjin Port 8.12 explosion, an enormous amount of potassium dichromate （K2Cr2O7） and butanone （CH3COCH2CH3） leaked into the coastal soil-groundwater system, which potentially threatened the environment and human health. Determining the transport process of hazards is necessary to establish guidelines for remediating the contaminated area. This work aims to investigate the migration of potassium dichromate and butanone in the coastal soil-groundwater system through a coupling unsaturated-saturated numerical model, incorporating the HYDRUS model into the MODFLOW/ MT3D model. In the unsaturated zone, two-dimensional HYDRUS model was applied, and its recharge flux at the bottom boundary was utilized as the input of MODFLOW/MT3D model in the saturated zone. Results showed that Cr2O^（2-）7 migrated much faster than butanone in the unsaturated zone and reached the water table in about 1 year. In comparison, butanone was unlikely to enter the aquifer even 5 years later with a migration depth of about 2.2 m. Driven by groundwater, the Cr2O^（2-）7 that entered the aquifer migrated about 161 m toward southeast 5 years later. In the saturated zone, the contamination plume covered mainly the southeast area due to the groundwater flow direction.
基金Supported by the National Natural Science Foundation of China( No.2 0 1730 14 )
文摘We substituted several environmentally friendly catalysts which included HY and H- β zeolites, various cation-exchanged β zeolites, and solid-supported ferric chloride for conventional catalysts for the synthesis of 3-(1-cyclohexenyl)-2-butanone from the reaction of ethylidenecyclohexane with acetic anhydride at room temperature. HY zeolite was found to be the most effective for this reaction, and gave the acylated product in a 72% yield under the conditions of n (ethylidenecyclohexane)/ n (acetic anhydride)/ m (HY zeolite)=1 mmol/10 mmol/0 100 g, reaction temperature 25 ℃ and reaction time 2 h. The used HY zeolite can be recovered, regenerated and gave almost the same yield as the fresh one. The lifetime of the HY zeolite is over 80 h. The effect of different factors on the reaction has also been investigated.
