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A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one
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
1999-02-08
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
关键词[WOS]ALPHA,BETA-UNSATURATED KETONES ; ENERGIES ; ESTERS
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.
语种英语
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WOS记录号WOS:000078554000017
引用统计
被引频次:8[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/321008/86051
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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GB/T 7714
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.
APA Xu, SC,Wang, CD,Sha, GH,Xie, JC,&Yang, ZZ.(1999).A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,459(1-3),163-170.
MLA Xu, SC,et al."A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 459.1-3(1999):163-170.
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