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Vol. 27 No. 9 (2015): Vol 27 Issue 9

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Geometry and Vibration Spectrum of Marine b-Carboline Alkaloid

https://doi.org/10.14233/ajchem.2015.18415
Yuanqiang Zhu
School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, Sichuan Province, P.R. China
Hong Su
School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, Sichuan Province, P.R. China
Jianchun Guo
State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, Sichuan, P.R. China

Corresponding Author(s) : Yuanqiang Zhu

yqzhu@swpu.edu.cn

Asian Journal of Chemistry, Vol. 27 No. 9 (2015): Vol 27 Issue 9

Abstract

In this study, the geometry and vibration spectrum of 5-bromo-8-methoxy-1-methyl-b-carboline alkaloid was investigated by the density functional theory (DFT) in combination with the scaled quantum mechanism force field method (SQM). The fully optimized geometries at the B3LYP/6-311++G** and B3LYP/aug-cc-pVDZ levels were found to be in good agreement with the X-ray crystal structure. Based on the optimized geometries, a normal coordinate analysis was carried out with the GF matrix method to generate the potential energy distributions. According to potential energy distributions, all vibration modes were assigned reliably to certain vibration frequencies. The strongest absorption peak with a frequency of 1265 cm-1 is contributed by the stretching of the N16-C17, N24-C21,C23-C25 bonds and triangle deformation of the C15-C17-C23-N24-C21-C19 six member ring and potential energy distributions of the these modes are 10.85, 14.90, 10.99 and 21.53 %, respectively. This study is helpful to further study the relationship between the structure and the pharmacological activity of b-carboline alkaloid derivatives.

Keywords

b-Carboline alkaloid Normal coordinate analysis Vibration spectrum Density functional theory Potential energy distributions
Zhu, Y., Su, H., & Guo, J. (2015). Geometry and Vibration Spectrum of Marine b-Carboline Alkaloid. Asian Journal of Chemistry, 27(9), 3219–3224. https://doi.org/10.14233/ajchem.2015.18415
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