Title : Quantum chemical study of the molecular structure of butyl trimethyl ammonium cation
Abstract:
Salts containing alkyltrimethylammonium cations are widely studied as ionic liquids (ILs). The structure of the cation significantly affects the properties of ionic liquids and the possibility of their use for various purposes. In this work, in order to systematically study the relationship between the structure and properties of alkyltrimethylammonium compounds, geometry optimization, calculation of the total energy, dipole moments, partial charges of atoms, and harmonic vibration frequencies of various rotational isomers of the butyltrimethylammonium cation were carried out in the framework of the second-order Möller-Plesset perturbation theory in the MP2/6-31G(d,p) approximation. According to the results of quantum chemical calculations four stable conformational states of the butyltrimethylammonium cation corresponding to the local minima on the potential energy surface were found. For these conformations after full geometry optimization the total energy, the partial atomic charges, dipole moments, the energy frontier molecular orbitals are calculated.
