Density Functional Theory Calculation of Molecular Structure and Vibrational Spectra of Dibenzofuran in the Ground and the Lowest Triplet State

Bulletin of the Korean chemical society

Sang Yeon Lee¹ 

关键词: Dibenzofuran;    Molecular structure;    Vibration;    Lowest triplet state.;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The molecular geometries and harmonic vibrational frequencies of dibenzofuran in the ground and the lowest triplet state have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with the 6-31G* basis set. Upon the excitation to the lowest triplet state, the molecular structure retains the planar form but distorts from a benzene-like to a quinone-like form in skeleton. Scaled vibrational frequencies for the ground and lowest triplet state obtained from the B3LYP calculation show excellent agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.

【 授权许可】

Unknown