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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60076658:12310/19:43899726

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10610 - Biophysics

Projekt

<a href="/cs/project/EF15_003%2F0000441" target="_blank" >EF15_003/0000441: Mechanismy a dynamika makromolekulárních komplexů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical and Engineering Data

ISSN

0021-9568

e-ISSN

—

Svazek periodika

64

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

5755-5764

Kód UT WoS článku

000503115000076

EID výsledku v databázi Scopus

2-s2.0-85075757022