Literature DB >> 25031082

Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate.

Chao Zhang1, Yongzhong Jia, Yan Jing, Huaiyou Wang, Kai Hong.   

Abstract

The infrared spectrum of deep eutectic solvent of choline chloride and magnesium chloride hexahydrate was measured by the FTIR spectroscopy and analyzed with the aid of DFT calculations. The main chemical species and molecular structure in deep eutectic solvent of [MgClm(H2O)6-m]2-m and [ChxCly]x+y complexes were mainly identified and the active ion of magnesium complex during the electrochemical process was obtained. The mechanism of the electrochemical process of deep eutectic solvent of choline chloride and magnesium chloride hexahydrate was well explained by combination theoretical calculations and experimental. Besides, based on our results we proposed a new system for the dehydration study of magnesium chloride hexahydrate.

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Year:  2014        PMID： 25031082     DOI： 10.1007/s00894-014-2374-6

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  9 in total

1.  Ionic liquid analogues formed from hydrated metal salts.

Authors:  Andrew P Abbott; Glen Capper; David L Davies; Raymond K Rasheed
Journal:  Chemistry       Date:  2004-08-06       Impact factor: 5.236

2.  Ion-pair structure of vaporized ionic liquid studied by matrix-isolation FTIR spectroscopy with DFT calculations: a case of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate.

Authors:  Nobuyuki Akai; Akio Kawai; Kazuhiko Shibuya
Journal:  J Phys Chem A       Date:  2010-11-11       Impact factor: 2.781

3.  Application of hole theory to define ionic liquids by their transport properties.

Authors:  Andrew P Abbott; Robert C Harris; Karl S Ryder
Journal:  J Phys Chem B       Date:  2007-03-10       Impact factor: 2.991

4.  Understanding ionic liquids at the molecular level: facts, problems, and controversies.

Authors:  Hermann Weingärtner
Journal:  Angew Chem Int Ed Engl       Date:  2008       Impact factor: 15.336

5.  Magnitude and directionality of interaction in ion pairs of ionic liquids: relationship with ionic conductivity.

Authors:  Seiji Tsuzuki; Hiroyuki Tokuda; Kikuko Hayamizu; Masayoshi Watanabe
Journal:  J Phys Chem B       Date:  2005-09-01       Impact factor: 2.991

6.  Preparation of novel, moisture-stable, Lewis-acidic ionic liquids containing quaternary ammonium salts with functional side chains.

Authors:  A P Abbott; G Capper; D L Davies; H L Munro; R K Rasheed; V Tambyrajah
Journal:  Chem Commun (Camb)       Date:  2001-10-07       Impact factor: 6.222

7.  Electrodeposition of copper composites from deep eutectic solvents based on choline chloride.

Authors:  Andrew P Abbott; Khalid El Ttaib; Gero Frisch; Katy J McKenzie; Karl S Ryder
Journal:  Phys Chem Chem Phys       Date:  2009-03-26       Impact factor: 3.676

8.  Conformational analysis of 1-butyl-3-methylimidazolium by CCSD(T) level ab initio calculations: effects of neighboring anions.

Authors:  Seiji Tsuzuki; Asako Ayusawa Arai; Keiko Nishikawa
Journal:  J Phys Chem B       Date:  2008-06-05       Impact factor: 2.991

9.  Structure, conformations, vibrations, and ideal-gas properties of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic pairs and constituent ions.

Authors:  Yauheni U Paulechka; Gennady J Kabo; Vladimir N Emel'yanenko
Journal:  J Phys Chem B       Date:  2008-12-11       Impact factor: 2.991
  9 in total
  4 in total

1.  Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents.

Authors:  Tayeb Aissaoui; Yacine Benguerba; Mohamed Khalid AlOmar; Inas M AlNashef
Journal:  J Mol Model       Date:  2017-09-14       Impact factor: 1.810

2.  Facilely reducing recalcitrance of lignocellulosic biomass by a newly developed ethylamine-based deep eutectic solvent for biobutanol fermentation.

Authors:  Guochao Xu; Hao Li; Wanru Xing; Lei Gong; Jinjun Dong; Ye Ni
Journal:  Biotechnol Biofuels       Date:  2020-10-09       Impact factor: 6.040

3.  Toxicity profile of choline chloride-based deep eutectic solvents for fungi and Cyprinus carpio fish.

Authors:  Ibrahim Juneidi; Maan Hayyan; Ozair Mohd Ali
Journal:  Environ Sci Pollut Res Int       Date:  2016-01-08       Impact factor: 4.223

Review 4.  Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives.

Authors:  Dmitry Tolmachev; Natalia Lukasheva; Ruslan Ramazanov; Victor Nazarychev; Natalia Borzdun; Igor Volgin; Maria Andreeva; Artyom Glova; Sofia Melnikova; Alexey Dobrovskiy; Steven A Silber; Sergey Larin; Rafael Maglia de Souza; Mauro Carlos Costa Ribeiro; Sergey Lyulin; Mikko Karttunen
Journal:  Int J Mol Sci       Date:  2022-01-07       Impact factor: 5.923
  4 in total

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