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Ab initio and density functional theory study on the geometries, energies, and vibrational spectra of the conformations of 3-methyl-3-penten-2-one
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
1999-07-01
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
关键词[WOS]ALPHA,BETA-UNSATURATED KETONES ; FREQUENCIES ; ESTERS
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.
语种英语
WOS记录号WOS:000081012700009
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被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138583
专题中国科学院大连化学物理研究所
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
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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.
APA Xu, SC,Wang, CD,Sha, GH,Xie, JC,&Yang, ZZ.(1999).Ab initio and density functional theory study on the geometries, energies, and vibrational spectra of the conformations of 3-methyl-3-penten-2-one.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,467(1),85-93.
MLA Xu, SC,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".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 467.1(1999):85-93.
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