A computational study on the new generation of the ionic liquids based on the amino acids has been performed using the quantum chemistry concepts such as natural bond orbital and atom in molecule analysis. Especially, ...

Quantum chemistry calculations have been performed to investigate the kinetic and mechanism of cysteine oxidation using the hydrogen peroxide. For this reaction, four major possible mechanisms have been proposed including ...

NBO analysis reveals that the inclusion of H2O2 with beta-CD is stabilized by Van Der Waals

interactions. In addition, NBO analysis gives that mutual interactions between donor and

acceptor orbital of each ...

According to the theoretical studies on the ionic liquids, chemical potential of [emim][TCM] is more negative than other ILs and its electrophilicity index is more positive. Considering the results it can be concluded that ...

functional theory (DFT) and DFT-D3 methods were performed. Based on the

DFT-D3 calculations, it was revealed that the dispersion interactions play a key

role in the dimerization process. The ring size increment, elevates the dispersion

interaction...

and Guggenheim equations. It was shown that the critical temperature decreases with alkyl chain length and

its change depends on the ion pair interaction energy density and density of electronic chemical potential. The results of prediction critical...

Ionic liquids with BF4 anion have small surface entropies and show high critical point temperatures, which decreases with the alkyl chain length. The cation-anion interaction energy, calculated by quantum chemical method, has been correlated...

of the ionic liquid, the anion-cation interaction energy (Einter) was calculated by quantum mechanical density functional theory and the correlation with the predicted critical temperature was studied. The predicted critical temperature has a direct correlation...