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

被引：39
|
作者：
Aissaoui, Tayeb [1 ,2 ]
Benguerba, Yacine [1 ,2 ]
AlNashef, Inas M. [3 ,4 ]
机构：
[1] Univ Ferhat Abbas, Dept Proc Engn, Setif 1, Setif 19000, Algeria
[2] Univ Ferhat Abbas, Lab Genie Proc Chim, Setif 1, Setif 19000, Algeria
[3] Masdar Inst Sci & Technol, Dept Chem & Environm Engn, Abu Dhabi, U Arab Emirates
[4] Khalifa Univ Sci & Technol, Dept Chem Engn, Abu Dhabi, U Arab Emirates
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1141卷
关键词：
COSMO-RS; Chemical structure; Deep eutectic solvent; Triethylene glycol; Phosphonium salt; Hydrogen bond donor; FTIR; PHYSICAL-PROPERTIES; CHLORIDE; MIXTURES; REMOVAL; BENZENE; MODEL;
D O I：
10.1016/j.molstruc.2017.04.009
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：451 / 456
页数：6
相关论文
共 50 条
  • [41] Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure-Property Relationship Study
    Lemaoui, Tarek
    Darwish, Ahmad S.
    Hammoudi, Nour El Houda
    Abu Hatab, Farah
    Attoui, Ayoub
    Alnashef, Inas M.
    Benguerba, Yacine
    INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2020, 59 (29) : 13343 - 13354
  • [42] Extraction and identification of polyphenol from Camellia oleifera leaves using tailor-made deep eutectic solvents based on COSMO-RS design
    Feng, Shiling
    Deng, Guanfeng
    Liu, Huanyao
    Shi, Haiqiu
    Li, Pingjin
    Li, Xiao
    Chen, Tao
    Zhou, Lijun
    Yuan, Ming
    Ding, Chunbang
    FOOD CHEMISTRY, 2024, 444
  • [43] Design of natural deep eutectic solvents for the ultrasound-assisted extraction of hydroxytyrosol from olive leaves supported by COSMO-RS
    Zurob, Elsie
    Cabezas, Rene
    Villarroel, Eduardo
    Rosas, Nikol
    Merlet, Gaston
    Quijada-Maldonado, Esteban
    Romero, Julio
    Plaza, Andrea
    SEPARATION AND PURIFICATION TECHNOLOGY, 2020, 248 (248)
  • [44] Evaluation of COSMO-RS for solid–liquid equilibria prediction of binary eutectic solvent systems
    Zhen Song
    Jingwen Wang
    Kai Sundmacher
    GreenEnergy&Environment, 2021, 6 (03) : 371 - 379
  • [45] Extraction of polysaccharides from Camellia oleifera leaves by dual enzymes combined with deep eutectic solvents screened by ANN and COSMO-RS
    Deng, Guanfeng
    Li, Pingjin
    Liang, Heng
    Chen, Tao
    Zhou, Lijun
    Yang, Hongyu
    Jiang, Xiaoyu
    Ding, Chunbang
    Feng, Shiling
    INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 2025, 305
  • [46] Prediction of pH Value of Aqueous Acidic and Basic Deep Eutectic Solvent Using COSMO-RS σ Profiles' Molecular Descriptors
    Panic, Manuela
    Radovic, Mia
    Bubalo, Marina Cvjetko
    Radosevic, Kristina
    Rogosic, Marko
    Coutinho, Joao A. P.
    Redovnikovic, Ivana Radojcic
    Tusek, Ana Jurinjak
    MOLECULES, 2022, 27 (14):
  • [47] Experimental and prediction of volumetric properties of aqueous solution of (allyltriphenylPhosphonium bromide-Triethylene glycol) deep eutectic solvents
    Ghaedi, Hosein
    Ayoub, Muhammad
    Sufian, Suriati
    Hailegiorgis, Sintayehu Mekuria
    Murshid, Ghulam
    Farrukh, Sarah
    Khan, Saleem Nawaz
    THERMOCHIMICA ACTA, 2017, 657 : 123 - 133
  • [48] Natural deep eutectic solvents for the extraction of lentinan from shiitake mushroom: COSMO-RS screening and ANN-GA optimizing conditions
    Wang, Dayuan
    Zhang, Min
    Law, Chung Lim
    Zhang, Lujun
    FOOD CHEMISTRY, 2024, 430
  • [49] Efficient removal of benzene from cyclohexane-benzene mixtures using deep eutectic solvents - COSMO-RS screening and experimental validation
    Salleh, Zulhaziman
    Wazeer, Irfan
    Mulyono, Sarwono
    El-blidi, Lahssen
    Hashim, Mohd Ali
    Hadj-Kali, Mohamed K.
    JOURNAL OF CHEMICAL THERMODYNAMICS, 2017, 104 : 33 - 44
  • [50] Evaluation of COSMO-RS for solid-liquid equilibria prediction of binary eutectic solvent systems
    Song, Zhen
    Wang, Jingwen
    Sundmacher, Kai
    GREEN ENERGY & ENVIRONMENT, 2021, 6 (03) : 371 - 379
12345