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Protonation of benzo-18-crown-6: Extraction and DFT study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00355840" target="_blank" >RIV/61388963:_____/11:00355840 - isvavai.cz</a>

  • Alternative codes found

    RIV/61389013:_____/11:00355840 RIV/60461373:22340/11:43878712 RIV/49777513:23520/11:43898367

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Protonation of benzo-18-crown-6: Extraction and DFT study

  • Original language description

    From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1Na+(nb) reversible arrow 1H3O+(nb) + Na+(aq) taking place in the two-phase water-nitrobenzene system (1 = benzo-18-crown-6, aq =aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(H3O+, 1Na+)=-0.80.1. Further, the stability constant of the 1H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25°C as log ?nb(1H3O+)=6.30.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1H3O+ cationic complex species was derived. In this complex, the hydroxonium ion H3O+ is bound by three strong linear hydrogen bonds to one (Ar?O?CH2) ethereal oxygen and two (CH2?O?CH2) ethereal oxygen atoms of the parent crown ligand 1. The interaction energy was found to be -401.4kJ/mol, confirming the formation of the considered complex 1H3O+.

  • Czech name

  • Czech description

Classification

  • Type

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

  • CEP classification

    CD - Macromolecular chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Photogeneration and charge transport in molecular semiconductors for organic photovoltaics</a><br>

  • 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

    Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics

  • ISSN

    0942-9352

  • e-ISSN

  • Volume of the periodical

    225

  • Issue of the periodical within the volume

    2

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    6

  • Pages from-to

  • UT code for WoS article

    000288686200007

  • EID of the result in the Scopus database