Complex of 4-(2-aminophenyl) −1,2,3- thiadiazole with 2,3-dichloro- 5,6-dicyano-1,4-benzoquinone: Experimental study and investigation at different exchange-correlation functionals. DOS, NBO, QTAIM and RDG analyses

Bougherara, Hadjer; Kadri, Rayene; Kadri, Mekki; Yekhlef, M.; Boumaza, A.

doi:10.1016/j.molstruc.2020.128855

Cited by 17 publications

(1 citation statement)

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“…By analyzing the weak interaction between the solvent and EG, isoamyl alcohol, and water, the micro mechanism of solvent extraction and separation of the ternary system is explored . At present, there are many methods for weak interaction analysis, such as AIM, , RDG, ESP, natural bond orbital (NBO), , charge disposition analysis (CDA), and so forth. In this work, the optimal configuration obtained by Gaussian 09W is used to analyze AIM, RDG, and ESP through the program of Multiwfn, and the weak interaction between DMF/NMP/DMSO/cyclohexanol/(ChCl/G) 1:2 /(ChCl/MA) 1:2 and EG/isoamyl alcohol/water is studied.…”

Section: Resultsmentioning

confidence: 99%

Comparison of Deep Eutectic Solvents and Organic Solvent Effects on the Separation of Ternary Azeotropes by the Experimental Study and Molecular Simulation

Qiu

Zhou

et al. 2021

ACS Sustainable Chem. Eng.

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Extractive distillation is often used to separate difficult separation systems so as to realize the recovery and utilization of resources in industry. Based on the separation of ethylene glycol (EG), isoamyl alcohol, and water, the separation of ternary azeotropic mixtures by extractive distillation was studied. The study of extraction mechanism is very important for solvent screening and molecular design. To compare the selectivity of solvents, the interaction energies between solvent–water, solvent–EG, and solvent–isoamyl alcohol were calculated by the quantum chemical method. Atoms in molecules, reduced density gradient, and electrostatic potential were used to study the microextraction mechanism of solvents in the water–EG–isoamyl alcohol system. In extractive distillation, vapor–liquid equilibrium (VLE) data is used as the basic data for designing and optimizing the process. In order to solve the problem of lack of VLE data between N,N-dimethylformamide, dimethyl sulfoxide, choline-based deep eutectic solvents, and azeotropes, the VLE experiment of the solvent and azeotrope system was carried out. In this work, the selectivity of different solvents was compared by the quantum chemical method, the microextraction mechanism of solvents was explored, and the lack of VLE experimental data was supplemented, which provided theoretical guidance for the selection and design of solvent molecules with excellent performance.

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