Molecular structure of jet-cooled thioanisole studied by laser-induced fluorescence spectroscopy and ab initio calculations:: Planar and/or perpendicular conformation?

被引：17

作者：

Nagasaka-Hoshino, Mariko ^{[1
]}

Isozaki, Tasuku ^{[1
]}

Suzuki, Tadashi ^{[1
]}

Ichimura, Teijiro ^{[1
]}

Kawauchi, Susumu ^{[2
]}

机构：

[1] Tokyo Inst Technol, Dept Chem & Mat Sci, Meguro Ku, Tokyo 1528551, Japan

[2] Tokyo Inst Technol, Dept Organ & Polymer Mat, Meguro Ku, Tokyo 1528551, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 457卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.04.040

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：

Laser-induced fluorescence (LIF) excitation and dispersed fluorescence (DF) spectra of jet-cooled thioanisole were measured for the first time. The DF spectrum was obtained by pumping the origin band to investigate the molecular structure in the S(0) state. High-level MO calculations suggest that frequencies of mode 15 and delta(CSC), the deformation of the thiomethyl group, were very sensitive to orientation of the thiomethyl group. Analysis of the vibrational mode of the DF spectrum demonstrates that the most stable structure is planar. Analysis of low-frequency vibrational modes is found to be important to determine the flappy structures. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：58 / 61

页数：4

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