2014年
Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift
Journal of Chemical Physics
- ,
- 巻
- 140
- 号
- 16
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1063/1.4872006
- 出版者・発行元
- AMER INST PHYSICS
We have developed the multicomponent hybrid density functional theory [MC_(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC_(HF+DFT) method with PCM (MC_B3LYP/PCM). Our MC_B3LYP/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents. (C) 2014 AIP Publishing LLC.
- リンク情報
-
- DOI
- https://doi.org/10.1063/1.4872006
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000336047700018&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-84962463260&partnerID=MN8TOARS
- ID情報
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- DOI : 10.1063/1.4872006
- ISSN : 0021-9606
- eISSN : 1089-7690
- ORCIDのPut Code : 66996252
- SCOPUS ID : 84962463260
- Web of Science ID : WOS:000336047700018