The assignment of the vibrations of substituted mercaptotetrazoles based on quantum chemical calculations

被引：11

作者：

Sägmüller, B ^{[1
]}

Freunscht, P ^{[1
]}

Schneider, S ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Inst Phys & Theoret Chem, D-91058 Erlangen, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 482卷

关键词：

mercaptotetrazole; SERS; DFT; PM3; HF;

D O I：

10.1016/S0022-2860(98)00846-1

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：

We studied four substituted mercaptotetrazoles using IR- and Raman-spectroscopy on the bulk substance and surface enhanced Raman spectroscopy (SERS) on a silver colloid. Semiempirical and ab initio calculations with various basis sets were performed to establish an assignment of the experimentally observed bands to the calculated ones. We found a satisfactory agreement between the calculated and observed frequencies of CH/CC-vibrations in the phenyl ring and encountered problems with the tetrazole ring vibrations. The PM3 hamiltonian failed for the SH group. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：231 / 235

页数：5

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