Theoretical study on the structure and vibrational spectra for 4-methyl-3-penten-2-one

被引：0

作者：

Du, DM

Fu, AP

Zhou, ZY

机构：

[1] Qufu Normal Univ, Dept Chem, Shandong 273165, Qufu, Peoples R China

[2] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

来源：

CHINESE CHEMICAL LETTERS | 1999年 / 10卷 / 10期

关键词：

density functional theory; vibrational spectra; 4-methyl-3-penten-2-one;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), nb initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of 4-methyl-3-penten-2-one. The BLYP/6-31G* and scaled HF/6-31G* frequencies correspond well with each other and with available experimental assignment of the functional vibrational modes.

引用

页码：835 / 838

页数：4

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