Structure, Modified Scaled Quantum Mechanical Force Field and A Priori Prediction of Vibrational Spectra and Their Assignment and Exponential Scaling of Frequencies of Triphenylene

Bulletin of the Korean chemical society

Indrajit Bandyopadhyay¹ 

关键词: Density functional calculation;    Triphenylene;    Vibrational spectra;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The structure, force field and vibrational spectra of triphenylene are studied by B3LYP/6-31G*(5d) level of theory. The results are compared to those of the related system, phenanthrene. The scale factors in nonredundant local coordinates obtained after fitting the DFT frequencies to the experimental numbers of phenanthrene-d0 and -d10 are transferred to predict the spectra and assignment of triphenylene for in-plane modes. The frequencies based on scaling methodology due to Lee et al. are also obtained. These frequencies are compared with the predicted numbers based on scale factors from phenanthrene. Probable assignment for out-of-plane modes is proposed based on simple scaling of Scott and Radom (scale factor 0.9614) as well as by scaling methodology by Lee et al.

【 授权许可】

Unknown