Charge density analysis of 2-methyl-4-nitro-1-phenyl-1 H-imidazole-5- carbonitrile: An experimental and theoretical study of C-N•••C-N interactions

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 12941-12952

  Paul, Agnieszka ^a,b   Kubicki, MacIej ^a   Kubas, Adam ^c   Jelsch, Christian ^b   Fink, Karin ^c   Lecomte, Claude ^b  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

^b Boulevard des Aiguillettes   (France)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; CHARGE-DENSITY ANALYSIS; CRYSTAL PACKINGS; ELECTROSTATIC ENERGIES; ELECTROSTATIC PROPERTIES; EXPERIMENTAL CHARGE DENSITY; EXPERIMENTAL DATA; HANSEN-COPPENS MULTIPOLE MODEL; IN-LINE; MOLECULAR DIPOLE MOMENT; NITROIMIDAZOLES; R FACTOR; THEORETICAL MODELS; THEORETICAL STUDY; TOTAL ENERGY;

ELECTROSTATICS;

HYDROGEN BONDS;

NITROIMIDAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; HYDROGEN BOND; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NITROIMIDAZOLES; QUANTUM THEORY; SOFTWARE;

EID: 80855140376     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp204067z     Document Type: Article

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