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题名: Ab initio and density functional theory study on the geometries, energies, and vibrational spectra of the conformations of 3-methyl-3-penten-2-one
作者: Xu, SC;  Wang, CD;  Sha, GH;  Xie, JC;  Yang, ZZ
关键词: 3-methyl-3-penten-2-one ;  conformation ;  vibrational spectra ;  density functional theory ;  ab initio
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 1999-07-01
卷: 467, 期:1, 页:85-93
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The stable s-trans and s-cis conformations of (E)-3-methyl-3-penten-2-one have been studied using both the Hartree-Fock (HF) and Becke's three-parameter (B3LYP) density functional theory (DFT) with a large Gaussian 6-31G* basis set. We have compared equilibrium geometries, thermal properties of the two conformations, and discussed the potential energy curve of the internal rotation of the molecule. The vibrational frequencies, intensities, and potential energy distributions of the two conformations have been calculated and then compared with experimental IR and Raman spectra. The calculated results show that: (i) there are limited differences for bond angles between the skeleton of the s-trans and that of the s-cis conformation; (ii) the total energy of the s-trans conformation is lower by 0.99 kcal/mole than that of the s-cis one, the energy barrier from the s-trans to the s-cis conformation is 9.07 kcal/mole, and the two conformations can simultaneously exist; and (iii) the calculated spectra are in good agreement with experimental data. (C) 1999 Elsevier Science B.V. All rights reserved.
关键词[WOS]: ALPHA,BETA-UNSATURATED KETONES ;  FREQUENCIES ;  ESTERS
语种: 英语
WOS记录号: WOS:000081012700009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138583
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Inst Chem Phys, State Key Lab Short Wavelength Chem Lasers, Dalian 116023, Peoples R China
3.Liaoning Normal Univ, Dept Chem, Dalian 116023, Peoples R China

Recommended Citation:
Xu, SC,Wang, CD,Sha, GH,et al. Ab initio and density functional theory study on the geometries, energies, and vibrational spectra of the conformations of 3-methyl-3-penten-2-one[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,1999,467(1):85-93.
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