Theoretical description of halogen bonding - An insight based on the natural orbitals for chemical valence combined with the extended-transition- state method (ETS-NOCV)

Journal of Molecular Modeling

Volumn 19, Issue 11, 2013, Pages 4681-4688

  Mitoraj, Mariusz P ^a   Michalak, Artur ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Covalency; ETS NOCV; Halogen bonding

Indexed keywords

2 BROMOPROPANE; HALOGEN;

ANALYSIS; ARTICLE; DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON TRANSPORT; ELECTROPHILICITY; EXTENDED TRANSITION STATE METHOD NATURAL ORBITALS FOR CHEMICAL VALENCE; HALOGEN BONDING; HYDROGEN BOND; MOLECULE; PRIORITY JOURNAL; STATIC ELECTRICITY;

EID: 84888303099     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1474-4     Document Type: Article

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