DFT study on the behavior and reactivity of electron transfer in gas-phase symmetric Xa -+NH2Xb→X aNH2+Xb - (X=F,Cl,Br and I) reactions

Journal of Molecular Structure: THEOCHEM

Volumn 671, Issue 1-3, 2004, Pages 27-37

  Xing, Yu Mei ^a   Xu, Xiu Fang ^a   Cai, Zun Sheng ^a   Zhao, Xue Zhuang ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

Density functional theory; Electron transfer behavior; Population analysis; Symmetric SN2 reactivity

Indexed keywords

BROMIDE; CHLORIDE; FLUORIDE; IODIDE;

ARTICLE; ATOM; CHEMICAL BOND; CHEMICAL REACTION; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ELECTRON DIFFRACTION; ELECTRON TRANSPORT; GEOMETRY; MOLECULAR RECOGNITION; PHASE TRANSITION; REACTION ANALYSIS; THEORETICAL MODEL;

EID: 0442326262     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.011     Document Type: Article

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