NDLI: Electronic and topological properties of interactions between imidazolium-based ionic liquids and thiophenic compounds: a theoretical investigation

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Electronic and topological properties of interactions between imidazolium-based ionic liquids and thiophenic compounds: a theoretical investigation

Content Provider	Springer Nature Link
Author	Lin, Jin Lü, Renqing Liu, Dong Lu, Yukun
Copyright Year	2012
Abstract	To deepen the understanding the interactions of thiophenic compounds in ionic liquids, we have performed a systemic study on the electronic structures, and topological properties of interactions between N-ethyl-N-ethylimidazolium diethyl phosphate ([EEIM][DEP]) ionic liquid and 3-methylthiophene (3-MT), benzothiophene (BT), or dibenzothiophene (DBT) using density functional theory. From NBO atomic charges and electrostatic potential analyses, most of the positive charge is located on C2–H2 in the [EEIM] cation, and the negative charge is focused on oxygen atoms in [DEP] anion, implying oxygen atoms in [DEP] should easily attack C2–H2 in [EEIM]. The electrostatic interaction between anion and cation may be dominant for the formation of the [EEIM]–[DEP] ion pair. The large stabilizing effect is due to the strong orbital interactions between the antibonding orbital of proton donor σ*(C2–H2) in [EEIM] cation and the lone pairs of proton acceptor LP(O) in [DEP] anion. A common feature of [EEIM][DEP], [EEIM][DEP]-3-MT/BT/DBT complexes is the presence of hydrogen bonds between [EEIM] cation and [DEP] anion. This work has also given the interacting mechanism of 3-MT, BT, and DBT adsorption on [EEIM][DEP] ionic liquid. Both [EEIM] cation and [DEP] anion are shown to play important roles in interactions between 3-MT, BT, DBT and [EEIM][DEP], which has been corroborated by NBO and AIM analyses. The π···π, π···C–H and hydrogen bonding interactions occur between [EEIM][DEP] and 3-MT, BT, DBT. The strength of sulfur involved interactions between 3-MT, BT, DBT and [EEIM][DEP] follows the order of 3-MT > BT > DBT. The order of interaction energies between [EEIM][DEP] and 3-MT, BT, DBT is 3-MT < BT < DBT, in agreement with the order of extractive selectivity from fuel oils (DBT > BT > 3-MT) in terms of sulfur partition coefficients.
Starting Page	733
Ending Page	744
Page Count	12
File Format	PDF
ISSN	1735207X
Journal	Journal of the Iranian Chemical Society
Volume Number	10
Issue Number	4
e-ISSN	17352428
Language	English
Publisher	Springer-Verlag
Publisher Date	2013-01-09
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Desulfurization Electronic properties Analytical Chemistry Physical Chemistry Topological properties Density functional theory Biochemistry NBO analyses Inorganic Chemistry Ionic liquid Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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