Structural and vibrational theoretical analysis of the vanadium oxotrihalides,VOX3 (X = F, Cl, Br, I)

被引：12

作者：

Socolsky, C

Brandán, SA

Ben Altabef, A

Varetti, EL

机构：

[1] Natl Univ La Plata, Ctr Quim Inorgan, RA-1900 La Plata, Argentina

[2] Univ Nacl Tucuman, Fac Bioquim Quim & Farm, Inst Quim Fis, RA-4000 San Lorenzo, Argentina

[3] Natl Univ La Plata, Lab Nacl Invest & Serv Espectrofotometria Opt, Dept Quim, Fac Ciencias Exactas, RA-1900 La Plata, Argentina

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 672卷 / 1-3期

关键词：

vanadium oxotrihalides; vibrational properties; density functional theory calculations; force constants;

D O I：

10.1016/j.theochem.2003.11.006

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：

A structural and vibrational theoretical study of the vanadium oxotrihalides VOX3 (X = F, Cl, Br, I) was performed employing ab initio (RHF) and Density Functional Theory methods. The existing vibrational data for the first three molecules were used together with the theoretical force fields to obtain the corresponding scaled force constants. The spectrum of the still unknown VOI3 was predicted using the experimental and calculated wavenumbers for the lighter molecules. The observed trends in geometrical and vibrational parameters for this series of molecules are discussed. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：45 / 50

页数：6

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