DFT Study of Molecular Structure and Vibrational Spectrum of Strychnine

Abstract

Abstract: Density functional theory(DFT) method at B3LYP/6-31G^* level was used to optimize the geometric structure of strychnine contained in natural drug Strychos rux-vomica L.. The equilibrious geometry parameters of strychnine was obtained and compared with its experimental ones. The harmonic force field and fundamental frequencies of the title molecule were calculated at B3LYP/6-31G^* level of the theory. A set of scaling factor was constituted according to the different normal modes and used to scale the calculated frequencies for strychnine. The mean difference between the theoretical and experimental frequencies was found to be 19.0 cm^-1. According to the normal modes and IR intensities in DFT calculation, we gave a consummate and reasonable assignment and interpretation to the observed vibrational spectrum of strychnine.

Key words: Strychnine, Density functional theory(DFT), Vibrational spectrum, Force constant

CLC Number:

O641

TrendMD:

GUO Yong, XUE Ying, XIE Dai-Qian, YAN Guo-Sen. DFT Study of Molecular Structure and Vibrational Spectrum of Strychnine[J]. Chem. J. Chinese Universities, 2005, 26(9): 1682.

References

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