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
收藏
页码：835 / 838
页数：4
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