Experimental and quantum chemical calculations investigations of morpholine-based ionic liquids as extractants for efficient extraction of nitrogen heterocyclic neutral …
Indole and pyrrole that are present in coal tar and fuel oil are representatives of nitrogen
heterocyclic neutral compounds (NHNCs). On the one hand, the presence of NHNCs in the …
heterocyclic neutral compounds (NHNCs). On the one hand, the presence of NHNCs in the …
A stability analysis of choline chloride: urea deep eutectic solvent using density functional theory
Deep eutectic solvents (DES) are eutectic mixtures of hydrogen bond acceptors and
hydrogen bond donors. The stability of DES depends on the nature of interatomic …
hydrogen bond donors. The stability of DES depends on the nature of interatomic …
Chitosan and chitosan/PEG nanoparticles loaded with indole-3-carbinol: Characterization, computational study and potential effect on human bladder cancer cells
MN Melo, FM Pereira, MA Rocha, JG Ribeiro… - Materials Science and …, 2021 - Elsevier
Abstract Indole-3-carbinol (I3C) is a plant molecule known to be active against several types
of cancer, but some chemical characteristics limit its clinical applications. In order to …
of cancer, but some chemical characteristics limit its clinical applications. In order to …
Mercury capture from natural gas by carbon supported ionic liquids: Synthesis, evaluation and molecular mechanism
Superiority of silica supported ionic liquids over other adsorbents in capturing elemental
mercury (Hg 0) from flue gases has been recently reported. In this study, activated carbon …
mercury (Hg 0) from flue gases has been recently reported. In this study, activated carbon …
Multiscale modelling strategies and experimental insights for the solvation of cellulose and hemicellulose in ionic liquids
The present study investigates the dissolution behaviour of cellulose and hemicellulose in
potential ionic liquids (ILs) using both the quantum chemical and experimental validation …
potential ionic liquids (ILs) using both the quantum chemical and experimental validation …
A DFT method analysis for formation of hydrogen rich gas from acetic acid by steam reforming process
Quantum chemical calculation has been considered for molecular behaviour analysis during
hydrogen production through steam reforming process of acetic acid is an organic …
hydrogen production through steam reforming process of acetic acid is an organic …
Experimental-theoretical study of the epoxide structures effect on the CO2 conversion to cyclic carbonates catalyzed by hybrid titanate nanostructures
WF Monteiro, MO Vieira, EF Laschuk, PR Livotto… - Journal of CO2 …, 2020 - Elsevier
Hybrid nanostructures were produced from several ionic liquids (ILs) anchored on titanate
nanotubes (TNT). Ionic liquids ILs composed by the 1-methyl-3-(3-trimethoxysilylpropyl) …
nanotubes (TNT). Ionic liquids ILs composed by the 1-methyl-3-(3-trimethoxysilylpropyl) …
Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity
SH El-Demerdash, SF Gad, IM El-Mehasseb… - Heliyon, 2023 - cell.com
This work uses ab-initio CBS-QB3 and density functional theory (B3LYP) to analyze the
structure, stability, and aromaticity of all isosteric nitrogen-boron pyrroles. The mono-NB unit …
structure, stability, and aromaticity of all isosteric nitrogen-boron pyrroles. The mono-NB unit …
Effect of protic and aprotic solvents on the mechanism of cellulose dissolution in Ionic liquids: A combined molecular dynamics and experimental insight
The present study is undertaken to reveal the effect of cosolvents on the dissolution
behaviour of cellulose in 1‐ethyl‐3‐methylimidazolium acetate ([Emim][OAc]) by both …
behaviour of cellulose in 1‐ethyl‐3‐methylimidazolium acetate ([Emim][OAc]) by both …
Influence of temperature and concentration on the molecular interactions of pyrrolidinium-based ionic liquid with water and alcohols: An experimental and DFT studies
The purpose of the present work is to explore the influence of concentration and temperature
on solute–solvent interactions of binary mixtures of ionic liquid (IL) 1-methyl-1-propyl …
on solute–solvent interactions of binary mixtures of ionic liquid (IL) 1-methyl-1-propyl …