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Experimental and Theoretical Studies of Preferential Solvation of 4-Nitroaniline and 4-Nitroanisole in an Amino Acid Ionic Liquid with Molecular Solvents
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SYSNO ASEP 0520852 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Experimental and Theoretical Studies of Preferential Solvation of 4-Nitroaniline and 4-Nitroanisole in an Amino Acid Ionic Liquid with Molecular Solvents Tvůrce(i) Aryafard, Meysam (MBU-M) ORCID
Jahanshah, M. (DK)
Harifi-Mood, A.R. (IR)
Minofar, Babak (MBU-M) RID, ORCID
Kutá Smatanová, Ivana (MBU-M) ORCIDZdroj.dok. Journal of Chemical and Engineering Data. - : American Chemical Society - ISSN 0021-9568
Roč. 64, č. 12 (2019), s. 5755-5764Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova solvatochromic comparison method ; initial configurations ; binary-mixtures Vědní obor RIV BO - Biofyzika Obor OECD Biophysics Výzkumná infrastruktura CESNET II - 90042 - CESNET - zájmové sdružení právnických osob
CERIT-SC - 90085 - Masarykova univerzitaZpůsob publikování Omezený přístup Institucionální podpora MBU-M - RVO:61388971 UT WOS 000503115000076 EID SCOPUS 85075757022 DOI 10.1021/acs.jced.9b00719 Anotace Amino acid ionic liquids (AAILs) are a new green class of ILs. Maximum wave numbers of 4-nitroaniline and 4-nitroanisole based on the solvatochromic method were calculated in binary mixtures of tetra butyl ammonium glycinate ([N-444][Gly]) with both protic and aprotic molecular solvents to understand the microsphere solvations and preferred solvents. These investigations showed that the effects of glycinate in [N-444][Gly] led to high hydrogen-bond basicity (beta) and polarizabihty (e), and they illustrated that normalized polarity (E-T(N)), pi*, and beta of [N-4444] [Gly] are more than those of molecular solvents. The preferential solvation model presented that the probes prefer to be solvated by either IL or mixed solvents. Molecular dynamic (MD) simulations confirmed the preferential solvation model results and were used to analyze the microsphere solvation of dyes. It has been found out that the glycinate attend the microsphere solvation of 4-nitroaniline to have hydrogen bond interactions with amine group, but the same behavior was not seen for 4nitroanisole. Therefore, shift wavelengths of 4-nitroaniline in binary mixtures are noticeable, which were seen in experimental works. In addition, MD simulations were applied to understand the structural analysis of [N-4444][Gly] and solvent solvent interactions and it showed the distances and good probabilities for hydrogen bond interactions between the glycinate and butanol. Finally, QM calculations confirmed both the experimental and MD simulation findings. Pracoviště Mikrobiologický ústav Kontakt Eliška Spurná, eliska.spurna@biomed.cas.cz, Tel.: 241 062 231 Rok sběru 2020 Elektronická adresa https://pubs.acs.org/doi/pdf/10.1021/acs.jced.9b00719
Počet záznamů: 1