Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations

• Autoři: KOZMON Stanislav; MATUŠKA Radek; SPIWOK Vojtěch; KOČA Jaroslav
• Rok publikování: 2012
• Druh: Konferenční abstrakty
• Fakulta / Pracoviště MU: Přírodovědecká fakulta
• Popis: 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.

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