2017年
Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, Κ-H<inf>3</inf>(Cat EDT-ST)<inf>2</inf>
Chemical Physics Letters
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- 巻
- 674
- 号
- 開始ページ
- 168
- 終了ページ
- 172
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.cplett.2017.02.073
- 出版者・発行元
- ELSEVIER SCIENCE BV
We theoretically investigated a significant contraction of the hydrogen-bonding O center dot center dot center dot O distance upon H/D substitution in our recently developed purely organic crystals, kappa-H-3(Cat-EDT-ST)(2) (H-ST) and its isotopologue kappa-D-3(Cat-EDT-ST)(2) (D-ST), having pi-electron systems coupled with hydrogen-bonding fluctuation. The origin of this geometrical H/D isotope effect was elucidated by using the multicomponent DFT method, which takes the H/D nuclear quantum effect into account. The optimized O center dot center dot center dot O distance in HST was found to be longer than that in D-ST due to the anharmonicity of the potential energy curve along the O-H bond direction, which was in reasonable agreement with the experimental trend. (C) 2017 Elsevier E.V. All rights reserved.
- リンク情報
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- DOI
- https://doi.org/10.1016/j.cplett.2017.02.073
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000397696600028&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-85014112941&partnerID=MN8TOARS
- ID情報
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- DOI : 10.1016/j.cplett.2017.02.073
- ISSN : 0009-2614
- eISSN : 1873-4448
- ORCIDのPut Code : 66996263
- SCOPUS ID : 85014112941
- Web of Science ID : WOS:000397696600028