Experimental and Theoretical Studies of Preferential Solvation of 4-Nitroaniline and 4-Nitroanisole in an Amino Acid Ionic Liquid with Molecular Solvents

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388971%3A_____%2F19%3A00520852" target="_blank" >RIV/61388971:_____/19:00520852 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12310/19:43899726

Result on the web

<a href="https://pubs.acs.org/doi/pdf/10.1021/acs.jced.9b00719" target="_blank" >https://pubs.acs.org/doi/pdf/10.1021/acs.jced.9b00719</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jced.9b00719" target="_blank" >10.1021/acs.jced.9b00719</a>

Result language

angličtina

Original language name

Experimental and Theoretical Studies of Preferential Solvation of 4-Nitroaniline and 4-Nitroanisole in an Amino Acid Ionic Liquid with Molecular Solvents

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10610 - Biophysics

Project

<a href="/en/project/EF15_003%2F0000441" target="_blank" >EF15_003/0000441: Mechanisms and dynamics of macromolecular complexes</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical and Engineering Data

ISSN

0021-9568

e-ISSN

—

Volume of the periodical

64

Issue of the periodical within the volume

12

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

5755-5764

UT code for WoS article

000503115000076

EID of the result in the Scopus database

2-s2.0-85075757022