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Protonation of benzo-18-crown-6: Extraction and DFT study
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SYSNO ASEP 0355840 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Protonation of benzo-18-crown-6: Extraction and DFT study Tvůrce(i) Toman, Petr (UMCH-V) RID, ORCID
Makrlík, E. (CZ)
Vaňura, P. (CZ)
Kašička, Václav (UOCHB-X) RID, ORCIDZdroj.dok. Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics. - : Walter de Gruyter - ISSN 0942-9352
Roč. 225, č. 2 (2011), s. 265-270Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova protonation ; nitrobenzene ; benzo-18-crown-6 Vědní obor RIV CD - Makromolekulární chemie CEP GAP205/10/2280 GA ČR - Grantová agentura ČR CEZ AV0Z40500505 - UMCH-V (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000288686200007 DOI 10.1524/zpch.2011.0013 Anotace From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1•Na+(nb) reversible arrow 1•H3O+(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+, 1•Na+)=-0.8±0.1. Further, the stability constant of the 1•H3O+ complex in water-saturated nitrobenzene was calculated for a temperature of 25°C as log βnb(1•H3O+)=6.3±0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1•H3O+ 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 1•H3O+. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2011
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