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@proceedings{1094690, author = {Kozmon, Stanislav and Matuška, Radek and Spiwok, Vojtěch and Koča, Jaroslav}, booktitle = {X-Discussions in Structural Molecular Biology, Nové Hrady 2012}, keywords = {Dispersion interaction carbohydrates CH-pi interaction benzene naphtalene}, language = {eng}, title = {Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations}, year = {2012} }
TY - CONF ID - 1094690 AU - Kozmon, Stanislav - Matuška, Radek - Spiwok, Vojtěch - Koča, Jaroslav PY - 2012 TI - Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations KW - Dispersion interaction carbohydrates CH-pi interaction benzene naphtalene N2 - Introduced computational study aims to describe the degree of additivity of the CH-pi interaction analyzing the interaction energy of carbohydrate-benzene complexes with monodentate (one CH-pi contact) and bidentate (two CH-pi contacts) carbohydrate-naphtalene complexes. The analysis unravels that the CH-pi is not completely additive, because the interaction energy of bidentate complexes is higher (the interaction is weaker) than the sum of interaction energies of two corresponding monodentate complexes. However, deeper analysis discovers certain measurable degree of additivity. More precisely, the interaction energy of bidentate complex is 2/3 of the sum of interaction energies of appropriate monodentate complexes. Similarly, the interaction energy value for bidentante carbohydrate-naphtalene complexes is comparable to 4/5 of the sum of interaction energies of corresponding carbohydrate-benzene complexes. This study also serves as illustration that DFT-D methods describe CH-pi interactions in qualitatively similar manner as more computationally demanding CCSD(T)/CBS method. Based on both performed studies, we may state that DFT-D approach may be utilized for computational treatment of larger complexes of biological interest, where CH-pi dispersion interactions play non-negligible role. ER -
KOZMON, Stanislav, Radek MATUŠKA, Vojtěch SPIWOK a Jaroslav KOČA. Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations. In \textit{X-Discussions in Structural Molecular Biology, Nové Hrady 2012}. 2012.
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