A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one
文献类型：期刊论文
| 作者 | Xu, SC; Wang, CD; Sha, GH; Xie, JC; Yang, ZZ |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 1999-02-08 |
| 卷号 | 459期号:1-3页码:163-170 |
| 关键词 | DFT SCRF solvent effects 4-methyl-3-penten-2-one |
| 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. |
| 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 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000078554000017 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/86051]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。