Scaled quantum mechanical force fields for the CF3SX molecules (X =H, F, Cl, Br, I)

被引：2
|
作者：
Ledesma, A. E.
Brandan, S. A.
Varetti, E. L.
Ben Altaber, A. [1 ]
机构：
[1] Univ Nacl Tucuman, Inst Fis & Quim, Fac Bioquim Quim & Farm, RA-4000 San Miguel De Tucuman, Tucuman, Argentina
[2] Univ Nacl La Plata, Fac Ciencias Exactas, Ctr Quim Inorgan, La Plata, Buenos Aires, Argentina
来源：
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2007年 / 633卷 / 09期
关键词：
trifluoromethanethiol; trifluoromethylsulfenyl halides; force constants; DFT calculations;
D O I：
10.1002/zaac.200700194
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Density functional theory calculations at different levels of theory were performed on the molecules of the series CF3SX (X = H, F, Cl, Br, I) in order to obtain their optimized geometric parameters and conformations, the wavenumbers corresponding to the normal modes of vibrations and the associated force constants. The obtained force fields were transformed to local symmetry coordinates and scaled to reproduce the experimental wavenumbers.
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页码：1500 / 1505
页数：6
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