Vibrational spectroscopic calculations on pyrogallol and gallic acid

被引：137

作者：

Mohammed-Ziegler, I

Billes, F

机构：

[1] Hungarian Acad Sci, Inst Chem, Chem Res Ctr, H-1025 Budapest, Hungary

[2] Budapest Univ Technol & Econ, Dept Chem Phys, H-1521 Budapest, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 618卷 / 03期

关键词：

vibrational spectra; quantum chemistry; pyrogallol; gallic acid;

D O I：

10.1016/S0166-1280(02)00547-X

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 [物理化学]; 081704 [应用化学];

摘要：

Infrared and Raman spectra of pyrogallol and gallic acid were recorded. Optimized geometries, vibrational frequencies and infrared intensities were calculated utilizing the post-HF DFT method with the Becke3P86 functional and the 6-311G(d,p) basis set for one of the possible conformers of both molecules. Normal coordinate analysis was carried out. The results of the calculations were applied to simulate the infrared spectra. (C) 2002 Elsevier Science B.V. All rights reserved.

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页码：259 / 265

页数：7

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