Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH–pi interaction additive properties
| Autoři | |
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| Rok publikování | 2011 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Physical Chemistry Chemical Physics |
| Fakulta / Pracoviště MU | |
| Citace | |
| Doi | http://dx.doi.org/10.1039/c1cp21071h |
| Obor | Fyzikální chemie a teoretická chemie |
| Klíčová slova | SMALL MOLECULAR-INTERACTIONS; DENSITY-FUNCTIONAL THEORY; SEPARATE TOTAL ENERGIES; INTERACTIONS AB-INITIO; MODEL SYSTEM; ANALOG COMPLEXES; EXCHANGE-ENERGY; REDUCED ERRORS; RECOGNITION; APPROXIMATION |
| Popis | 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. |
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