Probing the Methyl Torsional Barriers of the E and Z Isomers of Butadienyl Acetate by Microwave Spectroscopy

被引：27

作者：

Jabri, Atef ^{[1
]}

Vinh Van ^{[2
]}

Ha Vinh Lam Nguyen ^{[1
]}

Stahl, Wolfgang ^{[2
]}

Kleiner, Isabelle ^{[1
]}

机构：

[1] Univ Paris Diderot, Univ Paris Est Creteil, LISA, CNRS,UMR 7583, 61 Ave Gen Gaulle, F-94010 Creteil, France

[2] Rhein Westfal TH Aachen, Inst Phys Chem, Landoltweg 2, D-52074 Aachen, Germany

来源：

CHEMPHYSCHEM | 2016年 / 17卷 / 17期

关键词：

ab initio calculations; conformational analysis; conjugation; internal rotation; rotational spectroscopy; INTERNAL-ROTATION; SPECTRUM;

D O I：

10.1002/cphc.201600265

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：

The Fourier transform microwave spectra of the E and Z isomers of butadienyl acetate were measured in the frequency range from 2 to 26.5GHz under molecular-jet conditions. The most stable conformer of each isomer, in which all heavy atoms are located in a symmetry plane, was identified after analyzing the spectrum by comparison with the results from quantum-chemical calculations. The barriers to internal rotation of the acetyl methyl group were found to be 149.1822(20) and 150.2128(48)cm(-1) for the E and Z isomers, respectively, which are similar to that of vinyl acetate. A comparison between two theoretical approaches treating internal rotation, the rho axis method and combined axis method, was also performed. The influence of the alkyl R chain on the methyl torsional barriers in CH3-COOR acetates was explored.

引用

页码：2660 / 2665

页数：6

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