Počet záznamů: 1
Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction
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SYSNO ASEP 0434917 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction Tvůrce(i) Tewari, A. K. (IN)
Srivastava, P. (IN)
Singh, V. P. (IN)
Singh, P. (IN)
Kumar, R. (IN)
Khanna, R. S. (IN)
Srivastava, Pa. (IN)
Gnanasekaran, Ramachandran (UOCHB-X) RID
Hobza, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 9 Zdroj.dok. New Journal of Chemistry. - : Royal Society of Chemistry - ISSN 1144-0546
Roč. 38, č. 10 (2014), s. 4885-4892Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova O hydrogen bonds ; noncovalent interactions ; pi interactions Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GBP208/12/G016 GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000342725800033 EID SCOPUS 84907828082 DOI https://doi.org/10.1039/c4nj00679h Anotace A set of organic compounds (pyrazole ester derivatives, viz. 5-[3-(substituted)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester and 5-[2-(substituted)-ethoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester) was synthesized and their affinity and stability towards the acetone molecule were tested by NMR. Further, the host guest complex formed has been studied by cyclic voltammetric titration. Interestingly, the acetone molecule selectively bound to the methyl group of the pyrazole moiety and stabilized the system. These findings are also supported by quantum chemical calculations using the DFT/B-LYP/TZVPP method. Apart from hydrogen bonding, an important role in stabilizing the complex is also played by the C H center dot center dot center dot pi interaction governed by dispersion energy. The study proves that a methyl-substituted pyrazol ester can act as a receptor for acetone. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2015
Počet záznamů: 1