KOZMON, Stanislav, Radek MATUŠKA, Vojtech SPIWOK and Jaroslav KOČA. Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH–pi interaction additive properties. Physical Chemistry Chemical Physics. Great Britain: ROYAL SOC CHEMISTRY, 2011, vol. 13, No 31, p. 14215-14222. ISSN 1463-9076. Available from: https://dx.doi.org/10.1039/c1cp21071h. |
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@article{950006, author = {Kozmon, Stanislav and Matuška, Radek and Spiwok, Vojtech and Koča, Jaroslav}, article_location = {Great Britain}, article_number = {31}, doi = {http://dx.doi.org/10.1039/c1cp21071h}, keywords = {SMALL MOLECULAR-INTERACTIONS; DENSITY-FUNCTIONAL THEORY; SEPARATE TOTAL ENERGIES; INTERACTIONS AB-INITIO; MODEL SYSTEM; ANALOG COMPLEXES; EXCHANGE-ENERGY; REDUCED ERRORS; RECOGNITION; APPROXIMATION}, language = {eng}, issn = {1463-9076}, journal = {Physical Chemistry Chemical Physics}, title = {Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH–pi interaction additive properties}, volume = {13}, year = {2011} }
TY - JOUR ID - 950006 AU - Kozmon, Stanislav - Matuška, Radek - Spiwok, Vojtech - Koča, Jaroslav PY - 2011 TI - Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH–pi interaction additive properties JF - Physical Chemistry Chemical Physics VL - 13 IS - 31 SP - 14215-14222 EP - 14215-14222 PB - ROYAL SOC CHEMISTRY SN - 14639076 KW - SMALL MOLECULAR-INTERACTIONS KW - DENSITY-FUNCTIONAL THEORY KW - SEPARATE TOTAL ENERGIES KW - INTERACTIONS AB-INITIO KW - MODEL SYSTEM KW - ANALOG COMPLEXES KW - EXCHANGE-ENERGY KW - REDUCED ERRORS KW - RECOGNITION KW - APPROXIMATION N2 - 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. ER -
KOZMON, Stanislav, Radek MATUŠKA, Vojtech SPIWOK and Jaroslav KOČA. Dispersion interactions of carbohydrates with condensate aromatic moieties: Theoretical study on the CH–pi interaction additive properties. \textit{Physical Chemistry Chemical Physics}. Great Britain: ROYAL SOC CHEMISTRY, 2011, vol.~13, No~31, p.~14215-14222. ISSN~1463-9076. Available from: https://dx.doi.org/10.1039/c1cp21071h.
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