The effect of internal rotation in p-methyl anisole studied by microwave spectroscopy

被引：31
|
作者：
Ferres, Lynn [1 ]
Stahl, Wolfgang [1 ]
Kleiner, Isabelle [2 ]
Ha Vinh Lam Nguyen [2 ]
机构：
[1] Rhein Westfal TH Aachen, Inst Phys Chem, Landoltweg 2, D-52074 Aachen, Germany
[2] Univ Paris Diderot, LISA, CNRS, UMR 7583,Univ Paris Est Creteil, 61 Ave Gen Gaulle, F-94010 Creteil, France
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2018年 / 343卷
关键词：
Structure determination; Phenyl ring; Rotational spectroscopy; Microwave spectroscopy; Large amplitude motion; Internal rotation; SPECTRUM; DYNAMICS;
D O I：
10.1016/j.jms.2017.09.008
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The Fourier transform microwave spectrum of p-methyl anisole, CH3C6H4OCH3, was measured in the frequency range from 2 to 26.5 GHz under molecular jet conditions. The conformational analysis yielded only one stable conformer, in which all heavy atoms are co-planar, and which was identified after analyzing the spectrum by comparison with the results from quantum chemical calculations. The barrier of the V-3 potential of the ring methyl rotor was found to be 49.6370(1) cm(-1), and was compared with that found in other para-substituted toluenes as well as in o-methyl anisole. A comparison between two theoretical approaches treating internal rotations, the rho axis method (program BELGI-C-s) and combined axis method (program XIAM), was also performed. (c) 2017 Elsevier Inc. All rights reserved.
引用
收藏
页码：44 / 49
页数：6
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