Can quantum-mechanical calculations yield reasonable estimates of hydrogen-bonding acceptor strength? the case of hydrogen-bonded complexes of methanol

Journal of Physical Chemistry A

Volumn 115, Issue 47, 2011, Pages 13975-13985

  Koné, Mawa ^a   Illien, Bertrand ^b   Laurence, Christian ^c   Graton, Jérôme ^c  

^a UNIVERSITÉ NANGUI ABROGOUA   (Côte d’Ivoire)

^b UNIVERSITÉ DE LA RÉUNION   (France)

^c UNIVERSITÉ DE NANTES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EXPERIMENTAL ERRORS; FTIR SPECTROMETRY; GASPHASE; HYDROGEN BONDINGS; HYDROGEN-BONDED COMPLEXES; ORGANIC BASIS; QUANTUM-MECHANICAL CALCULATION; RED SHIFT; TETRAHYDROTHIOPHENE; VIBRATIONAL PROPERTIES;

BENZENE; CHLORINE; CHLORINE COMPOUNDS; COMPLEXATION; FLUORINE; HYDROGEN BONDS; MECHANICAL PROPERTIES; METHANOL; SULFUR; THERMODYNAMICS;

HYDROGEN;

DRUG DERIVATIVE; METHANOL;

ARTICLE; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; THERMODYNAMICS;

HYDROGEN BONDING; METHANOL; QUANTUM THEORY; THERMODYNAMICS;

EID: 81855174481     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp209200w     Document Type: Article

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