Energetics of the rotational isomers of thiophenecarboxaldehydes in the ground state

被引：2

作者：

Itoh, Takao ^{[1
]}

Tanaka, Nobuaki ^{[2
]}

Nishikiori, Hiromasa ^{[2
]}

Fujii, Tsuneo ^{[3
]}

机构：

[1] Hiroshima Univ, Grad Sch Integrated Arts & Sci, Higashi Hiroshima City 7398521, Japan

[2] Shinshu Univ, Dept Environm Sci & Technol, Fac Engn, Nagano 3808553, Japan

[3] Nagano Prefectural Inst Technol, Ueda, Nagano 3861211, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 514卷 / 4-6期

关键词：

CONFORMATIONAL-ANALYSIS; INFRARED-SPECTRA; SPECTROSCOPY; DIFFERENCE; BANDS;

D O I：

10.1016/j.cplett.2011.08.043

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：247 / 250

页数：4

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