STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F12%3A00058653" target="_blank" >RIV/00216224:14740/12:00058653 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS

Popis výsledku v původním jazyce

The CH/pi interactions that occur between carbohydrates and aromatic amino-acids are strongly involved in carbohydrate-recognition process. However, their influence to the recognition process has been underestimated for a long time. It has been recentlyshown that the strength of the CH/pi interactions is comparable to classical hydrogen bond. Presented 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. All model complexes were optimized at DFT-D BP/def2 TZVPP level of theory, followed by refinement of interaction energies at highly-correlated and accurate CCSD(T)/CBS level. Also Boltzmann weighted populations of naphtalene/carbohydrate complexes were calculated for each carbohydrate apolar face.Deeper analysis discovers certain measurable degree of additivity.

Název v anglickém jazyce

STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS

Popis výsledku anglicky

The CH/pi interactions that occur between carbohydrates and aromatic amino-acids are strongly involved in carbohydrate-recognition process. However, their influence to the recognition process has been underestimated for a long time. It has been recentlyshown that the strength of the CH/pi interactions is comparable to classical hydrogen bond. Presented 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. All model complexes were optimized at DFT-D BP/def2 TZVPP level of theory, followed by refinement of interaction energies at highly-correlated and accurate CCSD(T)/CBS level. Also Boltzmann weighted populations of naphtalene/carbohydrate complexes were calculated for each carbohydrate apolar face.Deeper analysis discovers certain measurable degree of additivity.

Druh

O - Ostatní výsledky

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

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