{"title":"DFT Study on Intermolecular Cleavage Reaction of N-(2-Hydroxyphenyl)-phthalamic Acid","authors":"Chu-feng ZHAO, Ming-sheng TANG, Hong-ming WANG, Dong-hui WEI, Jing ZHAO, Shou-ren ZHANG, Shu-xia CAO","doi":"10.1016/S1005-9040(09)60029-5","DOIUrl":null,"url":null,"abstract":"<div><p>The reaction mechanisms of intermolecular cleavage reaction of <em>N</em>-(2-hydroxyphenyl)-phthalamic acid were studied <em>via</em> the density functional theory(DFT). All geometries of the reactant, transition states, and products were optimized at the B3LYP/6-31G(<em>d, p</em>) 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 <em>O</em>-cyclization reaction channel has the lower activation barrier, and therefore, it occurs more easier than the other.</p></div>","PeriodicalId":9785,"journal":{"name":"Chemical Research in Chinese Universities","volume":"24 6","pages":"Pages 790-792"},"PeriodicalIF":3.1000,"publicationDate":"2008-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1005-9040(09)60029-5","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Research in Chinese Universities","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1005904009600295","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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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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.
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