論文

2011年10月

Energetics of the rotational isomers of thiophenecarboxaldehydes in the ground state

CHEMICAL PHYSICS LETTERS
  • Takao Itoh
  • ,
  • Nobuaki Tanaka
  • ,
  • Hiromasa Nishikiori
  • ,
  • Tsuneo Fujii

514
4-6
開始ページ
247
終了ページ
250
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.cplett.2011.08.043
出版者・発行元
ELSEVIER SCIENCE BV

Energetics of the rotational isomers (rotamers) of 2- and 3-thiophenecarboxaldehydes has been investigated in Ar matrices by means of matrix-isolation infrared spectroscopy in the 700-1800 cm (1) region, combined with UV irradiation as well as DFT and Coupled Cluster calculations. Utilizing photo-induced rotational isomerism, the two rotamers (anti and syn) have been identified and the infrared bands of each rotamer have been assigned. The energy differences between the two rotamers in the ground state have been evaluated based on the infrared data, which are in excellent agreement with those obtained by the Coupled Cluster calculations. (C) 2011 Elsevier B. V. All rights reserved.

Web of Science ® 被引用回数 : 2

リンク情報
DOI
https://doi.org/10.1016/j.cplett.2011.08.043
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000295831700011&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/j.cplett.2011.08.043
  • ISSN : 0009-2614
  • Web of Science ID : WOS:000295831700011

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