Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O-H-N Hydrogen bonds

Journal of Physical Chemistry A

Volumn 113, Issue 50, 2009, Pages 13985-13997

  Schmidtmann, Marc ^a   Farrugia, Louis J ^a   Middlemiss, Derek S ^a   Gutmann, Matthias J ^b   McIntyre, Garry J ^c   Wilson, Chick C ^a  

^a UNIVERSITY OF GLASGOW   (United Kingdom)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^c INSTITUT LAUE LANGEVIN   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CRYSTALLINE STATE; ENERGY DENSITY; EXPERIMENTAL CHARGE DENSITY; HYDROGEN BOND ENERGY; INTERMOLECULAR HYDROGEN BONDING; INTERMOLECULAR INTERACTIONS; ISONICOTINAMIDE; MOLECULAR COMPLEXES; NEUTRON DIFFRACTION DATA; O-H BOND; OXALIC ACID; PERIODIC ENVIRONMENT; SINGLE-CRYSTAL NEUTRON DIFFRACTION; SOURCE FUNCTIONS; TOPOLOGICAL ANALYSIS; X-RAY CHARGE DENSITY;

BINDING SITES; CHARGE DENSITY; COMPLEXATION; CRYSTALLINE MATERIALS; HYDROGEN; NEUTRON DIFFRACTION; POLYMORPHISM;

HYDROGEN BONDS;

EID: 72649085562     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9067813     Document Type: Article

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