Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (10): 1254-1258. Previous Articles     Next Articles

Original Articles

吲哚分子振动光谱的密度泛函理论研究

薛英;郭勇;徐学烟;谢代前;鄢国森   

  1. 四川大学化学系.成都(610064)
  • 出版日期:2000-10-15 发布日期:2000-10-15

Density functional theory study on vibrational spectrum of indole

Xue Ying;Guo Yong;Xu Xueyan;Xie Daiqian;Yan Guosen   

  1. Sichuan Univ, Dept Chem.Chengdu(610064)
  • Online:2000-10-15 Published:2000-10-15

Various density functional theory (DFT) methods (BLYP/6-31G^*^*, B3LYP/6-31G^*^*, B3PW91/6-31G^*^*, and SVWN/6-31G^*^*) were used to calculate the equilibrium geometries of indole. On the basis of optimized structures, the harmonic force fields, vibrational frequencies, and infrared intensities were calculated. The average deviations between the experimental and computed frequencies are 16.3, 40.5, 45.1, and 26.4cm^-^1 for BLYP, B3LYP, B3PW91, and SVWN methods, respectively. A normal coordinate analysis was carried out using the BLYP/6-31G^*^* force field. The assignment of the fundamental vibrations for this molecule was performed according to the potential energy distribution (PED).

Key words: INDOLE, MOLECULAR VIBRATION, GEOMETRICAL ISOMERISM

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