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题名: A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one
作者: Xu, SC;  Wang, CD;  Sha, GH;  Xie, JC;  Yang, ZZ
关键词: DFT ;  SCRF ;  solvent effects ;  4-methyl-3-penten-2-one
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 1999-02-08
卷: 459, 期:1-3, 页:163-170
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 IR spectrum of 4-methyl-3-penten-2-one is interpreted with the aid of normal coordinate calculations within the Onsager self-consistent reaction field (SCRF) model, using a density functional theory (DFT) method at the Becke3LYP/6-31G* level. The solvent effects on the geometry, energy, dipole moment, and vibrational frequencies of 4-methyl-3-penten-2-one in the solution and in the liquid phase are calculated using the Onsager SCRF model. The calculated vibrational frequencies in the liquid-phase are in good agreement with the experimental values. The solvent reaction field has generally weak influence. For the two main bands of C=C and C=O mixed vibrational modes, small frequency shifts (5-6 cm(-1)), but relatively large changes in IR intensities (up to 101 km mol(-1) in the liquid phase) are found. (C) 1999 Elsevier Science BV. All rights reserved.
关键词[WOS]: ALPHA,BETA-UNSATURATED KETONES ;  ENERGIES ;  ESTERS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000078554000017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/86051
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. A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,1999,459(1-3):163-170.
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