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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F12%3A00058657" target="_blank" >RIV/00216224:14310/12:00058657 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations
Original language description
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.
Czech name
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Czech description
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Project
<a href="/en/project/GD301%2F09%2FH004" target="_blank" >GD301/09/H004: Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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