Molecular structure and vibrational spectra of 9-fluorenone density functional theory study

被引：0

作者：

Lee, SY

Boo, BH

机构：

[1] KOREA ADV INST SCI & TECHNOL, CTR MOL SCI, TAEJON 305701, SOUTH KOREA

[2] CHUNGNAM NATL UNIV, DEPT CHEM, TAEJON 305764, SOUTH KOREA

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 1996年 / 17卷 / 08期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：760 / 764

页数：5

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