Infrared spectra of benzoic acid monomers and dimers in argon matrix

被引：112

作者：

Stepanian, SG

Reva, ID

Radchenko, ED

Sheina, GG

机构：

[1] Inst. for Low Temp. Phys. and Eng., Natl. Academy of Sciences of Ukraine, Kharkov 310164

来源：

VIBRATIONAL SPECTROSCOPY | 1996年 / 11卷 / 02期

关键词：

infrared spectrometry; low-temperature; matrix isolation; benzoic acid; autoassociation; quantum-chemical calculations; normal coordinate analysis;

D O I：

10.1016/0924-2031(95)00068-2

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The infrared spectra of benzoic and deuterobenzoic acids isolated in Ar matrices were measured using the matrix-to-sample (M/S) ratios 750 and 250. The spectra were interpreted both by AM1 semiempirical and variational methods. The calculation of the potential energy surface of benzoic acid monomer shows that only the syn conformer of benzoic acid must be present in the matrix, which is in complete agreement with experimental data obtained previously. Matrix annealing mainly favours the formation of cyclic symmetrical dimers with two intermolecular H-bonds. The frequency shifts of some vibrations of the COOH group on association are measured. More complex aggregates were revealed in the matrix isolation measurements.

引用

页码：123 / 133

页数：11

共 13 条

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