論文

査読有り
2016年9月

Unified Electrostatic Understanding on the Solvation-Induced Changes in the CN Stretching Frequency and the NMR Chemical Shifts of a Nitrile

JOURNAL OF PHYSICAL CHEMISTRY A
  • Hajime Torii

120
36
開始ページ
7137
終了ページ
7144
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/acs.jpca.6b06607
出版者・発行元
AMER CHEMICAL SOC

Understanding on the spectroscopic properties of a functional group is essential to use it to detect changes in the structural and/or dynamical properties through the situations of intermolecular interactions. The present study is devoted to elucidating the factors that control the solvation-induced changes in the C equivalent to N stretching frequency and the C-13 and N-15 NMR chemical shifts of the nitrile group. It is shown that the nonelectrostatic contribution of the hydration-induced changes in the C equivalent to N stretching frequency as previously thought, as well as the specific effect of hydrogen bonding on the C-13 and N-15. chemical shifts, actually originate from the spatially inhomogeneous nature of the electrostatic situation generated by the hydrogen-bond donating water molecule, especially by the OH bond dipole. On this basis, a unified electrostatic interaction model that encompasses the cases of both hydration and dipolar solvation is constructed. The responses of electrons in these two cases are also discussed.

リンク情報
DOI
https://doi.org/10.1021/acs.jpca.6b06607
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000383641600012&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/acs.jpca.6b06607
  • ISSN : 1089-5639
  • Web of Science ID : WOS:000383641600012

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