Density Functional Theory Study of Vibrational Spectra: Part 5. Structure, Dipole Moment, and Vibrational Assignment of Azulene
Document Type
Article
Publication Date
1-1-1996
Description
Density functional theory (DFT) calculations (using Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional (BLYP) and Becke's three-parameter hybrid DFT/HF method using Lee-Yang-Parr's correlation functional (B3LYP)) have been carried out to investigate the structure, dipole moment, and vibrational spectrum of azulene. Structural parameters obtained by both BLYP/6-31G* and B3LYP/6-31G* geometry optimization are in good agreement with available experimental data and show clearly the aromatic nature (bond equalization), a property the Hartree-Fock theory fails to describe correctly. The BLYP/6-31G* and B3LYP/6-31G* dipole moments are within experimental uncertainty and are in good agreement with results obtained from the much more expensive MP2 and MR-SDCI calculations. Most of the BLYP/6-31G* vibrational frequencies are in excellent agreement with available experimental assignments. On the basis of the calculated results, assignments of some missing frequencies in the experimental studies are proposed.
Citation Information
Mole, Susan J.; Zhou, Xuefeng; Wardeska, Jeffrey G.; and Liu, Ruifeng. 1996. Density Functional Theory Study of Vibrational Spectra: Part 5. Structure, Dipole Moment, and Vibrational Assignment of Azulene. Spectrochimica Acta - Part A Molecular Spectroscopy. Vol.52(10). 1211-1220. https://doi.org/10.1016/0584-8539(96)01684-4 ISSN: 0584-8539