Computational assessment of the crystallization tendency of 1-ethyl-3-methylimidazolium ionic liquids

A test set of 20 1-ethyl-3-methylimidazolium ionic liquids is subjected to a computational study with an aim to interpret the experimental difficulties related to the preparation of crystalline phases of the selected species.

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Computational Study of Room-Temperature Ionic Liquids Interacting with a POPC Phospholipid Bilayer

The Journal of Physical Chemistry B ◽

10.1021/jp306126q ◽

2012 ◽

Vol 116 (36) ◽

pp. 11205-11216 ◽

Cited By ~ 51

Author(s):

Richard J. Bingham ◽

Pietro Ballone

Keyword(s):

Ionic Liquids ◽

Room Temperature ◽

Computational Study ◽

Phospholipid Bilayer ◽

Room Temperature Ionic Liquids

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BASBL: Branch-And-Sandwich BiLevel solver. Implementation and computational study with the BASBLib test set

Computers & Chemical Engineering ◽

10.1016/j.compchemeng.2019.106609 ◽

2020 ◽

Vol 132 ◽

pp. 106609 ◽

Cited By ~ 1

Author(s):

R. Paulavičius ◽

J. Gao ◽

P.-M. Kleniati ◽

C.S. Adjiman

Keyword(s):

Computational Study ◽

Test Set

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Synthesis and Computational Study of Phosphorus Ionic Liquids

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426501003713056 ◽

2010 ◽

Vol 185 (12) ◽

pp. 2464-2471

Author(s):

Hossein Tavakol ◽

Gita Gaimech ◽

Shahryar Ghammamy ◽

Gholamreza Rezaei Bebahani

Keyword(s):

Ionic Liquids ◽

Computational Study

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Computational study of proton and methyl cation affinities of imidazole-based highly energetic ionic liquids

Journal of Molecular Modeling ◽

10.1007/s00894-011-0955-1 ◽

2011 ◽

Vol 17 (10) ◽

pp. 2687-2692 ◽

Cited By ~ 5

Author(s):

Hari Ji Singh ◽

Uttama Mukherjee

Keyword(s):

Ionic Liquids ◽

Computational Study ◽

Energetic Ionic Liquids ◽

Methyl Cation

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A computational study of hexachlorobenzene-soil organic matter-interactions

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633614500096 ◽

2014 ◽

Vol 13 (02) ◽

pp. 1450009 ◽

Cited By ~ 5

Author(s):

Ashour A. Ahmed ◽

Peter Leinweber ◽

Oliver Kühn

Keyword(s):

Organic Matter ◽

Soil Organic Matter ◽

Computational Study ◽

Basis Set ◽

Basis Sets ◽

Dispersion Correction ◽

Test Set ◽

Covalent Interaction ◽

General Ability ◽

Gromos Force Field

The fate of hexachlorobenzene (HCB) in soil represents a critical environmental problem. Once HCB has reached the soil it will interact with soil constituents, especially soil organic matter (SOM). The understanding of this interaction is important for choosing effective remediation procedures. Here we report a study of binding of HCB to a test set of molecules, which was developed to mimic representative functional groups of SOM. The binding energy of complexes formed by HCB and the test set molecules were investigated at different levels of theory. Effects of different types of dispersion correction to DFT, basis sets and DFT-functionals have been studied. Moreover, the general ability of dispersion-corrected DFT to represent this interaction has been benchmarked against methods such as MP2 and CCSD. As a result the B3LYP-D3 dispersion correction combined with the 6-311++G(2d,2p) basis set was found to be a compromise between accuracy and efficiency and it is recommended for studying this type of non-covalent interaction. Moreover, the performance of the GROMOS force field in the description of this interaction has been tested.

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