| DFT Study on Intermolecular Cleavage Reaction of N-（2-Hydroxyphenyl）-phthalamic Acid |
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| 引用本文： | ZHAO Chu-feng TANG Ming-sheng WANG Hong-ming WEI Dong-hui ZHAO Jing ZHANG Shou-ren CAO Shu-xia. DFT Study on Intermolecular Cleavage Reaction of N-（2-Hydroxyphenyl）-phthalamic Acid[J]. 高等学校化学研究, 2008, 24(6): 790-792. DOI: 10.1016/S1005-9040(09)60029-5 |
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| 作者姓名： | ZHAO Chu-feng TANG Ming-sheng WANG Hong-ming WEI Dong-hui ZHAO Jing ZHANG Shou-ren CAO Shu-xia |
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| 作者单位： | Department of Chemistry, Zhengzhou University, Zhengzhou 450052, P. R. China |
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| 基金项目： | Supported by the National Natural Science Foundation of China（No.20672104）. |
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| 摘 要： | The reaction mechanisms of intermolecular cleavage reaction of N-（2-hydroxyphenyl）-phthalamic acid were studied via the density functional theory（DFT）. All geometries of the reactant, transition states, and products were optimized at the B3LYP/6-31G（d, p） level. Vibration analysis was carried out to confirm its identity as transitions＇ structure, and the intrinsic reaction coordinate method（IRC） was used to search the minimum energy path. Two possible reaction channels are reported in this article. The calculated results indicate that O-cyclization reaction channel has the lower activation barrier, and therefore, it occurs more easier than the other.
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| 关 键 词： | 分子间分解反应 密度功能理论 N环化 化学分析 |
| 收稿时间： | 2007-11-15 |
DFT Study on Intermolecular Cleavage Reaction of N-(2-Hydroxyphenyl)-phthalamic Acid |
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| Chu-feng ZHAO,Ming-sheng TANG,Hong-ming WANG,Dong-hui WEI,Jing ZHAO,Shou-ren ZHANG,Shu-xia CAO. DFT Study on Intermolecular Cleavage Reaction of N-(2-Hydroxyphenyl)-phthalamic Acid[J]. Chemical Research in Chinese University, 2008, 24(6): 790-792. DOI: 10.1016/S1005-9040(09)60029-5 |
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| Authors: | Chu-feng ZHAO Ming-sheng TANG Hong-ming WANG Dong-hui WEI Jing ZHAO Shou-ren ZHANG Shu-xia CAO |
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| Affiliation: | aDepartment of Chemistry, Zhengzhou University, Zhengzhou 450052, P. R. China |
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| Abstract: | The reaction mechanisms of intermolecular cleavage reaction of N-(2-hydroxyphenyl)-phthalamic acid were studied via the density functional theory(DFT). All geometries of the reactant, transition states, and products were optimized at the B3LYP/6-31G(d, p) level. Vibration analysis was carried out to confirm its identity as transitions' structure, and the intrinsic reaction coordinate method(IRC) was used to search the minimum energy path. Two possible reaction channels are reported in this article. The calculated results indicate that O-cyclization reaction channel has the lower activation barrier, and therefore, it occurs more easier than the other. |
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| Keywords: | Intermolecular decomposition reaction Density functional theory(DFT) O-Cyclization N-Cyclization N-(2-Hydroxyphenyl)-phthalamic acid |
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