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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 22, Number 6
BKCSDE 22(6)
June 20, 2001 

Density Functional Theory Calculation of Molecular Structure and Vibrational Spectra of Dibenzofuran in the Ground and the Lowest Triplet State
Sang Yeon Lee
Dibenzofuran, Molecular structure, Vibration, Lowest triplet state.
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.
605 - 610
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