Theoretical and spectroscopic study of vanillic acid

被引：48

作者：

Cecilia Gonzalez-Baro, Ana ^{[1
]}

Susana Parajon-Costa, Beatriz ^{[1
]}

Alberto Franca, Carlos ^{[1
]}

Pis-Diez, Reinaldo ^{[1
]}

机构：

[1] Univ Nacl La Plata, Fac Ciencias Exactas, CEQUINOR, CONICET, La Plata, Buenos Aires, Argentina

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2008年 / 889卷 / 1-3期

关键词：

Vanillic acid; Density functional theory; Molecular dynamics simulations; Vibrational spectroscopy; Electronic spectroscopy;

D O I：

10.1016/j.molstruc.2008.01.049

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：

Molecular dynamics simulations and density functional calculations are carried out to investigate the conformational space and electronic, magnetic and vibrational properties of vanillic acid. Results indicate that vanillic acid presents four stable conformers, but two of them lie very high in energy to make important contributions to properties at room temperature. H-1 and C-13 chemical shifts, acidity constants and electronic transition energies are calculated for the lower-energy conformers and compared with experimental data when available. Harmonic vibrational frequencies are also calculated for three different dimers of vanillic acid and compared with experimental IR spectrum. Both the electronic and IR spectra are recorded and completely assigned with the help of theoretical results. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：204 / 210

页数：7

共 25 条

[1] New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ξ basis set 6-311+G(d,p) [J].