Tuning the interaction energy of hydrogen bonds: The effect of the substituent

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 12561-12571

  Mata, Ignasi ^a   Molins, Elies ^a   Alkorta, Ibon ^b   Espinosa, Enrique ^c  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

^c Nancy University CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CLOSED SHELLS; CONDENSED MATTER; CRYSTALLINE SOLIDS; ELECTRON DISTRIBUTIONS; ELECTROSTATIC POTENTIALS; EXTERNAL ELECTRIC FIELD; HYDROGEN BOND INTERACTION; HYDROGEN BONDING INTERACTIONS; HYDROGEN BONDING PROPERTIES; INTERACTION ENERGIES; INTERACTION POTENTIALS; MUTUAL POLARIZATION; SINGLE PARAMETER; SUBSTITUENT EFFECT; THEORETICAL CALCULATIONS;

CALCULATIONS; CARRIER CONCENTRATION; CHLORINE COMPOUNDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTRIC PROPERTIES; ELECTRON DENSITY MEASUREMENT; ELECTRONS; HYDROGEN;

HYDROGEN BONDS;

ARTICLE; HYDROGEN BOND; QUANTUM THEORY; THERMODYNAMICS;

HYDROGEN BONDING; QUANTUM THEORY; THERMODYNAMICS;

EID: 80855129520     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp202917z     Document Type: Article

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