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Synthesis, experimental and theoretical studies on the factors influencing the pKa values of new crown ethers containing a diarylphosphinic acid unit

Szabó, Tamás and Dargó, Gergő and Szentjóbi, Hajnalka and Tóth, Tünde and Krámos, Balázs and Oláh, Julianna and Németh, Tamás and Balogh, György Tibor and Huszthy, Péter (2016) Synthesis, experimental and theoretical studies on the factors influencing the pKa values of new crown ethers containing a diarylphosphinic acid unit. TETRAHEDRON, 72 (52). pp. 8593-8602. ISSN 0040-4020

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Abstract

Abstract Synthesis of acidic new crown ethers containing a diarylphosphinic acid unit has been accomplished. The aromatic rings of the crown ethers were substituted with tert-butyl and nitro groups. Nitro substitution of the crown ethers was investigated. pKa determination of the new proton-ionizable crown ethers has been performed, showing the effect of the substituents of the aromatic rings on the acidity. An anomaly was discovered in the pKa values and an explanation was given based on quantum mechanical calculations and molecular dynamics simulations.

Item Type: Article
Uncontrolled Keywords: acidity; DFT, MD simulations; pKa determination; Diarylphosphinic acids; Proton-ionizable crown ethers
Subjects: Q Science / természettudomány > QD Chemistry / kémia
SWORD Depositor: MTMT SWORD
Depositing User: MTMT SWORD
Date Deposited: 28 Mar 2017 13:24
Last Modified: 28 Mar 2017 13:24
URI: http://real.mtak.hu/id/eprint/50614

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