Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction

Tayeb Aissaoui; Yacine Benguerba; Inas M. AlNashef

doi:10.1016/j.molstruc.2017.04.009

Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction

Tayeb Aissaoui, Yacine Benguerba, Inas M. AlNashef

Chemical and Petroleum Engineering

Université Ferhat ABBAS Sétif-1

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

Abstract

The in-silico combination mechanism of triethylene glycol based DESs has been studied. COSMO-RS and graphical user interface TmoleX software were used to predict the interaction mechanism of hydrogen bond donors (HBDs) with hydrogen bond acceptors (HBA) to form DESs. The predicted IR results were compared with the previously reported experimental FT-IR analysis for the same studied DESs. The sigma profiles for the HBD, HBAs and formed DESs were interpreted to identify qualitatively molecular properties like polarity or hydrogen bonding donor and acceptor abilities. The predicted physicochemical properties reported in this study were in good agreement with experimental ones.

Original language	British English
Pages (from-to)	451-456
Number of pages	6
Journal	Journal of Molecular Structure
Volume	1141
DOIs	https://doi.org/10.1016/j.molstruc.2017.04.009
State	Published - 5 Aug 2017

Keywords

Chemical structure
COSMO-RS
Deep eutectic solvent
FTIR
Hydrogen bond donor
Phosphonium salt
Triethylene glycol

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10.1016/j.molstruc.2017.04.009

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title = "Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction",

abstract = "The in-silico combination mechanism of triethylene glycol based DESs has been studied. COSMO-RS and graphical user interface TmoleX software were used to predict the interaction mechanism of hydrogen bond donors (HBDs) with hydrogen bond acceptors (HBA) to form DESs. The predicted IR results were compared with the previously reported experimental FT-IR analysis for the same studied DESs. The sigma profiles for the HBD, HBAs and formed DESs were interpreted to identify qualitatively molecular properties like polarity or hydrogen bonding donor and acceptor abilities. The predicted physicochemical properties reported in this study were in good agreement with experimental ones.",

keywords = "Chemical structure, COSMO-RS, Deep eutectic solvent, FTIR, Hydrogen bond donor, Phosphonium salt, Triethylene glycol",

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T2 - COSMO-RS and TURBOMOLE prediction

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AU - Benguerba, Yacine

AU - AlNashef, Inas M.

PY - 2017/8/5

Y1 - 2017/8/5

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AB - The in-silico combination mechanism of triethylene glycol based DESs has been studied. COSMO-RS and graphical user interface TmoleX software were used to predict the interaction mechanism of hydrogen bond donors (HBDs) with hydrogen bond acceptors (HBA) to form DESs. The predicted IR results were compared with the previously reported experimental FT-IR analysis for the same studied DESs. The sigma profiles for the HBD, HBAs and formed DESs were interpreted to identify qualitatively molecular properties like polarity or hydrogen bonding donor and acceptor abilities. The predicted physicochemical properties reported in this study were in good agreement with experimental ones.

KW - Chemical structure

KW - COSMO-RS

KW - Deep eutectic solvent

KW - FTIR

KW - Hydrogen bond donor

KW - Phosphonium salt

KW - Triethylene glycol

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DO - 10.1016/j.molstruc.2017.04.009

M3 - Article

AN - SCOPUS:85017130676

SN - 0022-2860

VL - 1141

SP - 451

EP - 456

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction

Abstract

Keywords

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