Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

被引：20

作者：

del Olmo, Lourdes ^{[1
]}

Morera-Boado, Cercis ^{[2
]}

Lopez, Rafael ^{[1
]}

Garcia de la Vega, Jose M. ^{[1
]}

机构：

[1] Univ Autonoma Madrid, Fac Ciencias, Dept Quim Fis Aplicada, E-28049 Madrid, Spain

[2] Univ Habana, Fac Quim, Lab Quim Computac & Teor, Havana 10400, Cuba

来源：

JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 06期

关键词：

Ionic liquid; Atoms in molecules; Localized orbital locator; Natural bond orbitals; Deformed atoms in molecules; HYDROGEN-BONDS; TOPOLOGICAL PROPERTIES; MOLECULAR-INTERACTIONS; SOLVENT-EXTRACTION; DESIGNER SOLVENTS; FUNCTIONAL THEORY; BINDING-ENERGIES; SEPARATION; APPROXIMATION; BENZENE;

D O I：

10.1007/s00894-014-2175-y

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

An analysis of the electron density of different conformers of the 1-butyl-3-methylimidazolium chloride (bmimCl) ionic liquid by using DFT through the BVP86 density functional has been obtained within the framework of Bader's atom in molecules (AIM), localized orbital locator (LOL), natural bond orbital (NBO), and deformed atoms in molecules (DAM). We also present an analysis of the reduced density gradients that deliver the non-covalent interaction regions and allow to understand the nature of intermolecular interactions. The most polar conformer can be characterized as ionic by AIM, LOL, and DAM methods while the most stable and the least polar shows shared-type interactions. The NBO method allows to comprehend what causes the stabilization of the most stable conformer based on analysis of the second-order perturbative energy and the charge transferred among the natural orbitals involved in the interaction.

引用

页数：10

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