Computational study on C-H⋯π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene

Journal of Molecular Modeling

Volumn 19, Issue 7, 2013, Pages 2855-2864

  Dinadayalane, Tandabany C ^a   Paytakov, Guvanchmyrat ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

interactions; 1,3,5 trifluorobenzene; Acetylene; C H interactions; Density functional theory; Hydrogen bond; Vibrational frequency shift

Indexed keywords

1,3,5 TRIFLUOROBENZENE; ACETYLENE; BENZENE DERIVATIVE; CORONENE; UNCLASSIFIED DRUG;

ATOM; CHEMICAL ANALYSIS; CHEMICAL BINDING; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; ENERGY; FREQUENCY ANALYSIS; HYDROGEN BOND; PRIORITY JOURNAL; STATIC ELECTRICITY; VIBRATION;

ACETYLENE; BENZENE; COMPUTER SIMULATION; FLUOROBENZENES; HYDROGEN BONDING; POLYCYCLIC COMPOUNDS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84879780757     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1729-0     Document Type: Conference Paper

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