Binding in thiophene and benzothiophene dimers investigated by density functional theory with dispersion-correcting potentials

Journal of Physical Chemistry A

Volumn 113, Issue 18, 2009, Pages 5476-5484

  Mackie, Iain D ^a   McClure, Sean A ^b   Dilabio, Gino A ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BENZOTHIOPHENE; CCSD; COPLANAR STRUCTURE; DENSITY-FUNCTIONAL APPROACH; DIBENZOTHIOPHENE; DIMER STRUCTURE; DIPOLE INTERACTION; DISPERSION CORRECTION; DISPERSION FORCE; LOWEST ENERGY STRUCTURE; NONCOVALENT BINDING; OPTIMIZED GEOMETRIES; POTENTIAL ENERGY LANDSCAPES; STRUCTURAL MOTIFS;

BENZENE; BINDING SITES; CARBON NANOTUBES; DENSITY FUNCTIONAL THEORY; DIMERS; DISPERSION (WAVES); DISPERSIONS; MOLECULAR ELECTRONICS; NUCLEAR ENERGY; POTENTIAL ENERGY; THIOPHENE;

BINDING ENERGY;

EID: 65549126016     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901001w     Document Type: Article

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