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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 17, Number 8
BKCSDE 17(8)
August 20, 1996 

 
Title
Molecular Structure and Vibrational Spectra of 9-Fluorenone Density Functional Theory Study
Author
Sang Yeon Lee*, Bong Hyun Boo
Keywords
Abstract
The molecular geometry and vibrational frequencies of 9-fluorenone have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr(B3LYP) density functional methods with 6-31G* basis set. Harmonic vibrational frequencies obtained from the B3LYP calculation show good agreement with the available experimental data. A few vibrational fundamentals are newly assigned based on the B3LYP results. The B3LYP calculation is reconfirmed to be useful in the assignment of the fundamental vibrational frequencies.
Page
760 - 764
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