title: Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid.
abstract: 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.
authors.affiliation: Universidad Autónoma de Madrid. Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain, lourdes.delolmo@uam.es.
authors.forename: Lourdes
authors.initials: L
authors.lastname: del Olmo
authors.forename: Cercis
authors.initials: C
authors.lastname: Morera-Boado
authors.forename: Rafael
authors.initials: R
authors.lastname: López
authors.forename: José M
authors.initials: JM
authors.lastname: García de la Vega