Citation: Dong Mei DU, Ai Ping FU, Zheng Yu ZHOU. Theoretical Study on the Structure and Vibrational Spectra for4-methyl-3-penten-2-one[J]. Chinese Chemical Letters, ;1999, 10(10): 835-838. shu

Theoretical Study on the Structure and Vibrational Spectra for4-methyl-3-penten-2-one

1.
Department of Chemistry Qufu Normal University Shandong Qufu 273165;
2.
State Key Laboratory of Crystal Materials Shandong University Shandong Jinan 250100

Received Date: 29 April 1999

Fund Project: This work was supported by the Natural Science Foundation of Shandong Province, the National Key Laboratory Foundation of Crystal Material and the National Natural Science Foundation of China (2967305)

Density functional theory BLYP (using Becke's and Lee-Yang-Parr's correlation functionals)，ab 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.
- Density functional theory,
- vibrational spectra,
- 4-methyl-3-penten-2-one
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