用DFT方法计算三甲基苯乙烯分子的量子化学性质

Fluorine Notes Pub Date : 2019-04-14 DOI:10.17677/FN20714807.2019.02.03

A. Rakhimov

{"title":"用DFT方法计算三甲基苯乙烯分子的量子化学性质","authors":"A. Rakhimov","doi":"10.17677/FN20714807.2019.02.03","DOIUrl":null,"url":null,"abstract":"s: A Quantum-chemical calculation of some trifluoromethylstyrene molecules: 2(trifluoromethyl)styrene, 3-(trifluoromethyl)styrene, 4-(trifluoromethyl)styrene was first performed by the DFT PBE0 method in the 6-311G ** basis. Geometry optimization was performed for all parameters by the standard gradient method. The optimized geometrical and electronic structure of these compounds was obtained. Their acidic force (pKa = 30-32). theoretically estimated. It is established that the molecules belong to the class of very weak H-","PeriodicalId":12217,"journal":{"name":"Fluorine Notes","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2019-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Quantum-Chemical Calculation of Some Molecules of Triftoromethylstyroles by the DFT Method\",\"authors\":\"A. Rakhimov\",\"doi\":\"10.17677/FN20714807.2019.02.03\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"s: A Quantum-chemical calculation of some trifluoromethylstyrene molecules: 2(trifluoromethyl)styrene, 3-(trifluoromethyl)styrene, 4-(trifluoromethyl)styrene was first performed by the DFT PBE0 method in the 6-311G ** basis. Geometry optimization was performed for all parameters by the standard gradient method. The optimized geometrical and electronic structure of these compounds was obtained. Their acidic force (pKa = 30-32). theoretically estimated. It is established that the molecules belong to the class of very weak H-\",\"PeriodicalId\":12217,\"journal\":{\"name\":\"Fluorine Notes\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-04-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Fluorine Notes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.17677/FN20714807.2019.02.03\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fluorine Notes","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.17677/FN20714807.2019.02.03","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 1

摘要

s:对一些三氟甲基苯乙烯分子的量子化学计算:2(三氟甲基)苯乙烯，3-(三氟甲基)苯乙烯，4-(三氟甲基)苯乙烯，首先用DFT PBE0方法在6-311G **基上进行。采用标准梯度法对各参数进行几何优化。得到了这些化合物的优化几何结构和电子结构。它们的酸性力(pKa = 30-32)。理论上估计。确定这些分子属于非常弱的H-类

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Quantum-Chemical Calculation of Some Molecules of Triftoromethylstyroles by the DFT Method

s: A Quantum-chemical calculation of some trifluoromethylstyrene molecules: 2(trifluoromethyl)styrene, 3-(trifluoromethyl)styrene, 4-(trifluoromethyl)styrene was first performed by the DFT PBE0 method in the 6-311G ** basis. Geometry optimization was performed for all parameters by the standard gradient method. The optimized geometrical and electronic structure of these compounds was obtained. Their acidic force (pKa = 30-32). theoretically estimated. It is established that the molecules belong to the class of very weak H-

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Fluorine Notes

自引率

0.00%

发文量