Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Molecular Structure and Vibrational Spectra of 9-Fluorenone Density Functional Theory Study

  • Published : 1996.08.20
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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.

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