Publication details

Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH–pi interaction additive properties

Investor logo
Investor logo
Investor logo
Authors

KOZMON Stanislav MATUŠKA Radek SPIWOK Vojtech KOČA Jaroslav

Year of publication 2011
Type Article in Periodical
Magazine / Source Physical Chemistry Chemical Physics
MU Faculty or unit

Central European Institute of Technology

Citation
Doi http://dx.doi.org/10.1039/c1cp21071h
Field Physical chemistry and theoretical chemistry
Keywords SMALL MOLECULAR-INTERACTIONS; DENSITY-FUNCTIONAL THEORY; SEPARATE TOTAL ENERGIES; INTERACTIONS AB-INITIO; MODEL SYSTEM; ANALOG COMPLEXES; EXCHANGE-ENERGY; REDUCED ERRORS; RECOGNITION; APPROXIMATION
Description In this article we present the first systematic study of the additive properties (i.e. degree of additivity) of the carbohydrate-aromatic moiety CH-pi dispersion interaction. The additive properties were studied on the beta-D-glucopyranose, beta-D-mannopyranose and alpha-L-fucopyranose complexes with the naphthalene molecule by comparing the monodentate (single CH-pi) and bidentate (two CH-pi) complexes. All model complexes were optimized using the DFT-D approach, at the BP/def2-TZVPP level of theory. The interaction energies were refined using single point calculations at highly correlated ab initio methods at the CCSD(T)/CBS level, calculated as E(CBS)(MP2) + (E(CCSD(T)) - E(MP2))(Small) (Basis). Bidentate complexes show very strong interactions in the range from -10.79 up to -7.15 and -8.20 up to -6.14 kcal mol(-1) for the DFT-D and CCSD(T)/CBS level, respectively.
Related projects:

You are running an old browser version. We recommend updating your browser to its latest version.

More info