On the nature of the stabilization of benzene⋯dihalogen and benzene⋯dinitrogen complexes: CCSD(T)/CBS and DFT-SAPT calculations

ChemPhysChem

Volumn 12, Issue 17, 2011, Pages 3253-3261

  Munusamy, Elango ^a   Sedlak, Robert ^a,b   Hobza, Pavel ^a,b,c  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^c PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

charge transfer; computational chemistry; density functional theory; halogen bonds; noncovalent interactions

Indexed keywords

BENZENE; CHARGE TRANSFER; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELECTROSTATICS; IONS; PERTURBATION TECHNIQUES; STABILIZATION;

CHARGE TRANSFER COMPLEX; CHARGE TRANSFER ENERGY; DISPERSION INTERACTION; ELECTROSTATIC ENERGIES; ELECTROSTATIC POTENTIALS; HALOGEN BONDS; NON-COVALENT INTERACTION; STABILIZATION ENERGY;

HALOGEN COMPOUNDS;

EID: 82955240716     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100455     Document Type: Article

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