Three-dimensional potential energy surface of selected carbohydrates' ch/π dispersion interactions calculated by high-level quantum mechanical methods

Chemistry - A European Journal

Volumn 17, Issue 20, 2011, Pages 5680-5690

  Kozmon, Stanislav ^a,b   Matuška, Radek ^a   Spiwok, Vojtěch ^b,c   Koča, Jaroslav ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

Author keywords

carbohydrates; CH interactions; DFT calculations; dispersion interactions; molecular recognition

Indexed keywords

ATOMS; BENZENE; CALCULATIONS; CARBOHYDRATES; DISPERSIONS; ELECTROMAGNETIC DISPERSION; HYDROPHOBICITY; MOLECULAR RECOGNITION; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY;

AB INITIO COMPUTATIONS; CH/PI INTERACTIONS; DFT CALCULATION; DISPERSION INTERACTION; HYDROPHOBIC PATCH; INTERACTION ENERGIES; LOCAL ENERGY MINIMA; QUANTUM MECHANICAL METHOD;

COMPLEXATION;

EID: 79955590010     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201002876     Document Type: Article

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