Identity S(N)2 reactions X-+CH3X -> XCH3+X-(X=F,Cl,Br, and I) in vacuum and in aqueous solution: A valence bond study

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	Identity S(N)2 reactions X-+CH3X -> XCH3+X-(X=F,Cl,Br, and I) in vacuum and in aqueous solution: A valence bond study
	Wu,W ; Shaik,S ; Song,LC ; Hiberty,PC ; Wu W(吴玮)
刊名	http://dx.doi.org/10.1002/chem.200600372
	2006-09-25
关键词	POLARIZABLE CONTINUUM MODEL CURVE-CROSSING DIAGRAMS CONSISTENT-FIELD METHOD GAS-PHASE AB-INITIO SN2 REACTION CONFIGURATION-INTERACTION ELECTRONIC-STRUCTURE METHYL-CHLORIDE TEMPERATURE-DEPENDENCE
英文摘要	The recently developed (L. Song, W. Wu, Q. Zhang, S. Shaik, J Phys. Chem. A 2004,108,6017) valence bond method coupled with a polarized continuum model (VBPCM) has been applied to the identity S,2 reaction of halides in the gas phase and in aqueous solution. The barriers computed at the level of the breathing orbital VB method (P C. Hiberty, J. P. Flament, E. Noizet, Chem. Phys. Lett. 1992, 189, 259), BOVB and VBPCM//BOVB, are comparable to CCSD(T) and CCSD(T)//PCM results and to experimentally derived barriers in solution (W. J. Albery, M. M. Kreevoy, Adv. Phys. Org. Chem. 1978, 16, 85). The reactivity parameters needed to apply the valence bond state correlation diagram (VBSCD) method (S. Shaik, J. Am. Chem. Soc. 1984, 106, 1227), were also determined by VB calculations. It has been shown that the reactivity parameters along with their semiempirical derivations provide a satisfactory qualitative and quantitative account of the barriers.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/61499]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wu,W,Shaik,S,Song,LC,et al. Identity S(N)2 reactions X-+CH3X -> XCH3+X-(X=F,Cl,Br, and I) in vacuum and in aqueous solution: A valence bond study[J]. http://dx.doi.org/10.1002/chem.200600372,2006.
APA	Wu,W,Shaik,S,Song,LC,Hiberty,PC,&吴玮.(2006).Identity S(N)2 reactions X-+CH3X -> XCH3+X-(X=F,Cl,Br, and I) in vacuum and in aqueous solution: A valence bond study.http://dx.doi.org/10.1002/chem.200600372.
MLA	Wu,W,et al."Identity S(N)2 reactions X-+CH3X -> XCH3+X-(X=F,Cl,Br, and I) in vacuum and in aqueous solution: A valence bond study".http://dx.doi.org/10.1002/chem.200600372 (2006).