水芹属植物及其某些种类的DFT处理

L. Türker
{"title":"水芹属植物及其某些种类的DFT处理","authors":"L. Türker","doi":"10.34198/ejcs.10223.167183","DOIUrl":null,"url":null,"abstract":"Phellandrenes are naturally occurring cyclic dienes belonging to cyclic monoterpene class and have many medicinal applications. In the present study, some resonance stabilized radicals from α- and β-phellandrene and also some closed shell structures from those radicals have been investigated within the constraints of density functional theory and basis set employed. For structure optimizations of the closed-shell and open-shell structures, B3LYP/6-311++G(d,p) and UB3LYP/6-311++G(d,p) level of theories have been adopted, respectively. All the systems considered have been found to be thermo chemically favorable and electronically stable. Various structural, quantum chemical and spectral properties of them have been obtained and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2023-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Phellandrenes and Some Species from Them - A DFT Treatment\",\"authors\":\"L. Türker\",\"doi\":\"10.34198/ejcs.10223.167183\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Phellandrenes are naturally occurring cyclic dienes belonging to cyclic monoterpene class and have many medicinal applications. In the present study, some resonance stabilized radicals from α- and β-phellandrene and also some closed shell structures from those radicals have been investigated within the constraints of density functional theory and basis set employed. For structure optimizations of the closed-shell and open-shell structures, B3LYP/6-311++G(d,p) and UB3LYP/6-311++G(d,p) level of theories have been adopted, respectively. All the systems considered have been found to be thermo chemically favorable and electronically stable. Various structural, quantum chemical and spectral properties of them have been obtained and discussed.\",\"PeriodicalId\":11449,\"journal\":{\"name\":\"Earthline Journal of Chemical Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-06-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Earthline Journal of Chemical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.34198/ejcs.10223.167183\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Earthline Journal of Chemical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.34198/ejcs.10223.167183","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

费兰德烯是天然存在的环二烯,属于环单萜类,具有许多药用价值。本文在密度泛函理论和基集的约束下,研究了来自α-和β-邻苯二烯的一些共振稳定自由基和来自这些自由基的一些闭壳结构。对于闭壳结构和开壳结构的结构优化,分别采用了B3LYP/6-311++G(d,p)和UB3LYP/6-311++G(d,p)水平的理论。所有被考虑的系统都被发现是热化学有利的和电子稳定的。得到并讨论了它们的各种结构、量子化学和光谱性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Phellandrenes and Some Species from Them - A DFT Treatment
Phellandrenes are naturally occurring cyclic dienes belonging to cyclic monoterpene class and have many medicinal applications. In the present study, some resonance stabilized radicals from α- and β-phellandrene and also some closed shell structures from those radicals have been investigated within the constraints of density functional theory and basis set employed. For structure optimizations of the closed-shell and open-shell structures, B3LYP/6-311++G(d,p) and UB3LYP/6-311++G(d,p) level of theories have been adopted, respectively. All the systems considered have been found to be thermo chemically favorable and electronically stable. Various structural, quantum chemical and spectral properties of them have been obtained and discussed.
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
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信