N-(2-羟基苯基)-邻苯二甲酸分子间裂解反应的DFT研究

IF 3.1 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemical Research in Chinese Universities Pub Date : 2008-11-01 DOI:10.1016/S1005-9040(09)60029-5

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

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引用次数: 0

摘要

利用密度泛函理论研究了N-(2-羟基苯基)-邻苯二甲酸分子间裂解反应的反应机理。在B3LYP/6-31G(d, p)水平上对反应物、过渡态和产物的所有几何形状进行了优化。通过振动分析确认其为过渡结构，并采用本征反应坐标法(IRC)寻找最小能量路径。本文报道了两种可能的反应通道。计算结果表明，o -环化反应通道具有较低的激活势垒，因此更容易发生。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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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来源期刊

Chemical Research in Chinese Universities 化学-化学综合

CiteScore

5.30

自引率

6.50%

发文量

152

审稿时长

3.0 months

期刊介绍： The journal publishes research articles, letters/communications and reviews written by faculty members, researchers and postgraduates in universities, colleges and research institutes all over China and overseas. It reports the latest and most creative results of important fundamental research in all aspects of chemistry and of developments with significant consequences across subdisciplines. Main research areas include (but are not limited to): Organic chemistry (synthesis, characterization, and application); Inorganic chemistry (bio-inorganic chemistry, inorganic material chemistry); Analytical chemistry (especially chemometrics and the application of instrumental analysis and spectroscopy); Physical chemistry (mechanisms, catalysis, thermodynamics and dynamics); Polymer chemistry and polymer physics (mechanisms, material, catalysis, thermodynamics and dynamics); Quantum chemistry (quantum mechanical theory, quantum partition function, quantum statistical mechanics); Biochemistry; Biochemical engineering; Medicinal chemistry; Nanoscience (nanochemistry, nanomaterials).