CF3 TORSIONAL POTENTIALS IN THE S0 AND S1 ELECTRONIC STATES OF 3-AMINOBENZOTRIFLUORIDE

被引：11

作者：

GORDON, RD

HOLLAS, JM

RIBEIROCLARO, PJA

TEIXEIRADIAS, JJC

机构：

[1] UNIV COIMBRA,DEPT QUIM,P-3409 COIMBRA,PORTUGAL

[2] QUEENS UNIV,DEPT CHEM,KINGSTON K7L 3N6,ONTARIO,CANADA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 183卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)90397-R

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：

Torsional structure in the supersonic jet spectra of 3-aminobenzotrifluoride has been interpreted. The CF3 torsional potentials are surprisingly similar to the CH3 potentials in 4-toluidine: there is a low barrier with a minimum near phi = 25-degrees in S0, and a higher barrier with an eclipsed conformation in S1. However, because of the greater mass of the CF3 group, the spectra are quite different. Potential constants, in cm-1, are: V3" = 9 +/- 5, V6" = -10 +/- 2, V3' = 155 +/- 5, and V6' = -40 +/- 2, for F" = F' = 0.29 +/- 0.01 cm-1.

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页码：377 / 383

页数：7

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