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ČeštinaEnglish

Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F11%3A43891972" target="_blank" >RIV/60461373:22330/11:43891972 - isvavai.cz</a>

  • Alternative codes found

    RIV/00216224:14740/11:00049968

  • Result on the web

    <a href="http://dx.doi.org/10.1039/c1cp21071h" target="_blank" >http://dx.doi.org/10.1039/c1cp21071h</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1039/c1cp21071h" target="_blank" >10.1039/c1cp21071h</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Dispersion interactions of carbohydrates with condensate aromatic moieties: theoretical study on the CH-pi interaction additive properties

  • Original language description

    In this article we present the first systematic study of the additive properties (i.e. degree of additivity) of the carbohydrate-aromatic moiety CH-pi dispersion interaction. The additive properties were studied on the beta-D-glucopyranose, beta-D-mannopyranose and alpha-L-fucopyranose complexes with the naphthalene molecule by comparing the monodentate (single CH-pi) and bidentate (two CH-pi) complexes. All model complexes were optimized using the DFT-D approach, at the BP/def2-TZVPP level of theory. The interaction energies were refined using single point calculations at highly correlated ab initio methods at the CCSD(T)/CBS level, calculated as EMP2 CBS + (ECCSD(T) - EMP2)Small Basis.

  • Czech name

    —

  • Czech description

    —

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CE - Biochemistry

  • OECD FORD branch

    —

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2011

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

    —

  • Volume of the periodical

    13

  • Issue of the periodical within the volume

    31

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    8

  • Pages from-to

    14215-14222

  • UT code for WoS article

    000293172300036

  • EID of the result in the Scopus database

    —

Similar results(10)

STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONSSystematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio MethodsThree-dimensional potential energy surface of selected carbohydrates'' CH/pí dispersion interactions calculated by high-level quantum mechanical methods.