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

Kód výsledku v 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>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

O - Ostatní výsledky

CEP obor

CE - Biochemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GD301%2F09%2FH004" target="_blank" >GD301/09/H004: Molekulární a strukturní biologie vybraných cytostatik. Od mechanistických studií k chemoterapii rakoviny</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů