Density Functional Theory Study of Vibrational Spectra. 3. Assignment of Fundamental Vibrational Modes of Quadricyclane
Document Type
Article
Publication Date
1-1-1996
Description
Density functional theory BLYP (Becke's exchange and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of quadricyclane. The BLYP/6-31G* and scaled HF/6-31G* frequencies correspond well with each other and with available experimental assignment of the fundamental vibrational modes. Based on conformity between the calculated and experimental results, a plausible assignment of two remaining a1 modes and all non-CH stretching a2, b1, and b2 modes is proposed.
Citation Information
Zhou, Xuefeng; and Liu, Ruifeng. 1996. Density Functional Theory Study of Vibrational Spectra. 3. Assignment of Fundamental Vibrational Modes of Quadricyclane. Vibrational Spectroscopy. Vol.12(1). 65-71. https://doi.org/10.1016/0924-2031(96)00008-2 ISSN: 0924-2031