Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?

Journal of Computational Chemistry

Volumn 34, Issue 13, 2013, Pages 1125-1135

  Hage, Krystel El ^a,b   Piquemal, Jean Philip ^c   Hobaika, Zeina ^b   Maroun, Richard G ^b   Gresh, Nohad ^a  

^a UNIVERSITÉ PARIS DESCARTES   (France)

^b SAINT JOSEPH UNIVERSITY   (Lebanon)

^c CNRS   (France)

Author keywords

anisotropic molecular mechanics; quantum chemistry; sigma hole

Indexed keywords

AB INITIO QUANTUM CHEMISTRY; CLASSICAL MOLECULAR MECHANICS; ELECTRONIC DENSITY; HALOGENATED COMPOUNDS; INTERACTION ENERGIES; MEDICINAL CHEMISTRY; POLARIZABLE MOLECULAR MECHANICS; SIGMA HOLE;

ANISOTROPY; HALOGENATION; PROBES;

QUANTUM CHEMISTRY;

HALOGENATED HYDROCARBON; MAGNESIUM; ORGANOMETALLIC COMPOUND;

ANISOTROPY; ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS;

ANISOTROPY; HYDROCARBONS, HALOGENATED; MAGNESIUM; MOLECULAR DYNAMICS SIMULATION; ORGANOMETALLIC COMPOUNDS;

EID: 84876014005     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23242     Document Type: Article

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