Bagrat A. Shainyan, Alexey V. Eroshin, Sergey A. Shlykov
{"title":"通过气相电子衍射和理论分析三酰胺衍生物在气相中的分子结构和构象特性--第二部分:6-碘-3-(三酰胺基甲基)-4-三烯丙基-1,4,2,7-恶氮杂二ilepane 和 2,2,4,4-四甲基-6,8-双(三烯丙基)-3-氧杂-6,8-二氮杂-2,4-二硅杂双环[3.2.2]壬烷","authors":"Bagrat A. Shainyan, Alexey V. Eroshin, Sergey A. Shlykov","doi":"10.1002/poc.4613","DOIUrl":null,"url":null,"abstract":"<p>6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxazadisilepane <b>1</b> and the product of its cyclization, 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane <b>2</b>, have been studied by gas-phase electron diffraction and DFT calculations. The conformational equilibrium in the gas phase was shown to include three and two conformers for <b>1</b> and <b>2</b>, respectively, in contrast to only one conformer determined by single crystal X-ray diffraction. The structural analysis of the conformers was performed and the pathways of the conformational transitions were analyzed.</p>","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular structure and conformational properties of triflamide derivatives in the gas phase—Part II: 6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxaazadisilepane and 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane by gas-phase electron diffraction and theoretical calculations\",\"authors\":\"Bagrat A. Shainyan, Alexey V. Eroshin, Sergey A. Shlykov\",\"doi\":\"10.1002/poc.4613\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxazadisilepane <b>1</b> and the product of its cyclization, 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane <b>2</b>, have been studied by gas-phase electron diffraction and DFT calculations. The conformational equilibrium in the gas phase was shown to include three and two conformers for <b>1</b> and <b>2</b>, respectively, in contrast to only one conformer determined by single crystal X-ray diffraction. The structural analysis of the conformers was performed and the pathways of the conformational transitions were analyzed.</p>\",\"PeriodicalId\":16829,\"journal\":{\"name\":\"Journal of Physical Organic Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-05-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physical Organic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/poc.4613\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ORGANIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Organic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/poc.4613","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
Molecular structure and conformational properties of triflamide derivatives in the gas phase—Part II: 6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxaazadisilepane and 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane by gas-phase electron diffraction and theoretical calculations
6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxazadisilepane 1 and the product of its cyclization, 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane 2, have been studied by gas-phase electron diffraction and DFT calculations. The conformational equilibrium in the gas phase was shown to include three and two conformers for 1 and 2, respectively, in contrast to only one conformer determined by single crystal X-ray diffraction. The structural analysis of the conformers was performed and the pathways of the conformational transitions were analyzed.
期刊介绍:
The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.