The Vibrational Spectroscopy and Electronic Properties of 5-(4- butylcyclohexyl)-2-(2-flouro-4-methoxyphenyl) Pyridine and 5-(4- butylcyclohexyl)-2-(3-flouro-4-methoxyphenyl) Pyridine Liquid Crystal Molecules Study by Using Density Functional Theory (DFT)
Authors: Sugandha Srivastava, A. K. Dwivedi
Abstract
In the present work, we compute electronic and spectroscopy properties of 5-(4-butylcyclohexyl)-2- (2-flouro-4-methoxyphenyl) pyridine and 5-(4-butylcyclohexyl)-2-(3-flouro-4-methoxyphenyl) pyridine liquid crystal molecules by using the DFT method with 6-31G(d,p) basis set. The 5-(4- butylcyclohexyl)-2-(2-flouro-4-methoxyphenyl) pyridine and 5-(4-butylcyclohexyl)-2-(3-flouro-4- methoxyphenyl) pyridine liquid crystal molecules have been optimized computationally and the spectroscopic properties and electronic properties like IR, Raman activity, dipole moment, total energy, HOMO-LUMO, ionization potential, electron affinity, electronegativity, chemical hardness and electrophilicity index. These parameters are used to predict reactivity and stability of the molecules.