Karthikeyan B
Department of Chemistry, Annamalai University, Annamalai Nagar 608002, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jul;64(4):1083-7. doi: 10.1016/j.saa.2005.09.019. Epub 2006 Feb 7.
The structure, harmonic frequencies and vibrational mode assignments for 7-Azaindole monomer and its isotopic analogous are calculated using BP86 method employing the 6-31G(*) basis set. The results of the optimized molecular structure obtained on the basis of these calculations are presented and critically compared with the experimental IR data recorded in gas phase. The Raman and IR spectral data of 7-Azaindole obtained in solid phase have also been included. The normal mode analysis has been carried out for all the modes. The analysis of vibrational data for 7-Azaindole has been qualitative both in terms of assignments as well as the description of the normal modes. Potential energy distribution has been calculated for the perfect assignment of the vibrational modes.
使用采用6-31G(*)基组的BP86方法计算了7-氮杂吲哚单体及其同位素类似物的结构、谐波频率和振动模式归属。给出了基于这些计算得到的优化分子结构结果，并与气相中记录的实验红外数据进行了严格比较。还包括了在固相获得的7-氮杂吲哚的拉曼和红外光谱数据。对所有模式都进行了简正模式分析。对7-氮杂吲哚振动数据的分析在模式归属以及简正模式描述方面都是定性的。为了准确归属振动模式，计算了势能分布。
