Correlation between the energy and electron density representations of reactivity: mPW1K study of the asymmetric SN2 reactions at the saturated nitrogen

Chemical Physics

Volumn 298, Issue 1-3, 2004, Pages 125-134

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

^a NANKAI UNIVERSITY   (China)

Author keywords

Electron density reactivity parameter; Electron transfer; Energy parameter; mPW1K; Reactivity

Indexed keywords

NITROGEN DERIVATIVE;

ANALYTIC METHOD; ARTICLE; CHEMICAL PARAMETERS; CHEMICAL REACTION; CORRELATION ANALYSIS; COVALENT BOND; DENSITY GRADIENT; ELECTRON; ELECTRON TRANSPORT; ENERGY; GAS; GEOMETRY; HYDROGEN BOND; MATHEMATICAL MODEL; POTENTIAL DIFFERENCE;

EID: 1242338106     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2003.11.014     Document Type: Article

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