DFT Study on Intermolecular Cleavage Reaction of N-(2-Hydroxyphenyl)-phthalamic Acid  

作　　者：ZHAO Chu-feng TANG Ming-sheng WANG Hong-ming WEI Dong-hui ZHAO Jing ZHANG Shou-ren CAO Shu-xia 

机构地区：[1]Department of Chemistry, Zhengzhou University, Zhengzhou 450052, P. R. China

出　　处：《Chemical Research in Chinese Universities》2008年第6期790-792,共3页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(No.20672104)

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.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.

关 键 词：Intermolecular decomposition reaction Density functional theory（DFT） O-Cyclization N-Cyclization N-（2-Hydroxyphenyl）-phthalamic acid 

分 类 号：O6[理学—化学]