6-苯基-1,5-二氮杂双环[3.1.0]己烷:从气相到晶相的结构变化

IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Ilya I. Marochkin , Pavel Yu. Sharanov , Vladimir V. Kuznetsov , Igor F. Shishkov , Yulia V. Novakovskaya
{"title":"6-苯基-1,5-二氮杂双环[3.1.0]己烷:从气相到晶相的结构变化","authors":"Ilya I. Marochkin ,&nbsp;Pavel Yu. Sharanov ,&nbsp;Vladimir V. Kuznetsov ,&nbsp;Igor F. Shishkov ,&nbsp;Yulia V. Novakovskaya","doi":"10.1016/j.mencom.2024.06.024","DOIUrl":null,"url":null,"abstract":"<div><p>Based on gas electron diffraction experiments supported by quantum chemical simulations, the molecular structure of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane (PhDBH) in the gas phase was determined, which is characterized by the puckering motion of the five-membered ring typical of bicyclo[3.1.0]- hexanes. It was found that the previously determined crystal packing is accompanied by a certain torsional twisting of the molecule, requiring activation energy. Based on the simulations of PhDBH clusters, it was shown that the energy is compensated by intermolecular interactions.</p></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 4","pages":"Pages 543-546"},"PeriodicalIF":1.8000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase\",\"authors\":\"Ilya I. Marochkin ,&nbsp;Pavel Yu. Sharanov ,&nbsp;Vladimir V. Kuznetsov ,&nbsp;Igor F. Shishkov ,&nbsp;Yulia V. Novakovskaya\",\"doi\":\"10.1016/j.mencom.2024.06.024\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Based on gas electron diffraction experiments supported by quantum chemical simulations, the molecular structure of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane (PhDBH) in the gas phase was determined, which is characterized by the puckering motion of the five-membered ring typical of bicyclo[3.1.0]- hexanes. It was found that the previously determined crystal packing is accompanied by a certain torsional twisting of the molecule, requiring activation energy. Based on the simulations of PhDBH clusters, it was shown that the energy is compensated by intermolecular interactions.</p></div>\",\"PeriodicalId\":18542,\"journal\":{\"name\":\"Mendeleev Communications\",\"volume\":\"34 4\",\"pages\":\"Pages 543-546\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Mendeleev Communications\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0959943624002013\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Mendeleev Communications","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0959943624002013","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

基于气体电子衍射实验和量子化学模拟,确定了气相中 6-苯基-1,5-二氮杂双环[3.1.0]己烷(PhDBH)的分子结构,其特征是双环[3.1.0]-己烷典型的五元环皱褶运动。研究发现,先前确定的晶体堆积伴随着一定的分子扭转,这需要活化能。基于 PhDBH 团簇的模拟结果表明,这种能量可以通过分子间的相互作用得到补偿。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase

6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase

Based on gas electron diffraction experiments supported by quantum chemical simulations, the molecular structure of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane (PhDBH) in the gas phase was determined, which is characterized by the puckering motion of the five-membered ring typical of bicyclo[3.1.0]- hexanes. It was found that the previously determined crystal packing is accompanied by a certain torsional twisting of the molecule, requiring activation energy. Based on the simulations of PhDBH clusters, it was shown that the energy is compensated by intermolecular interactions.

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
Mendeleev Communications
Mendeleev Communications 化学-化学综合
CiteScore
3.00
自引率
21.10%
发文量
226
审稿时长
4-8 weeks
期刊介绍: Mendeleev Communications is the journal of the Russian Academy of Sciences, launched jointly by the Academy of Sciences of the USSR and the Royal Society of Chemistry (United Kingdom) in 1991. Starting from 1st January 2007, Elsevier is the new publishing partner of Mendeleev Communications. Mendeleev Communications publishes short communications in chemistry. The journal primarily features papers from the Russian Federation and the other states of the former USSR. However, it also includes papers by authors from other parts of the world. Mendeleev Communications is not a translated journal, but instead is published directly in English. The International Editorial Board is composed of eminent scientists who provide advice on refereeing policy.
×
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