title: Ordering of p-n-alkoxybenzoic acids at phase transition temperatures: a comparative computational analysis.
abstract: A comparative analysis of molecular ordering of nematogenic p-n-alkoxybenzoic acids has been carried out with respect to translatory and orientational motions for the acids with seven (7OBAC), eight (8OBAC), nine (9OBAC) and 10 (10OBAC) carbon atoms in the alkyl chain. The CNDO/2 method has been used to compute the net atomic charge and dipole moment components at each atomic center. Modified Rayleigh-Schrodinger perturbation theory with multicentered-multipole expansion method has been used to evaluate long-range intermolecular interactions while a '6-exp' potential function has been assumed for short-range interactions. The total interaction-energy values obtained by these computations were used to calculate the probability of each configuration at the phase-transition temperature using the Maxwell-Boltzmann formula. The flexibility of various configurations has been studied in terms of variation of probability due to small departures from the most probable configuration. A comparative picture of molecular parameters like total energy, binding energy and total dipole moment has been given. An attempt has been made to explain the nematogenicity of these acids in terms of their relative order with the molecular parameter introduced in this paper.
authors.affiliation: Centre for Liquid Crystal Research and Education, Faculty of Physical Sciences, Acharya Nagarjuna University, Nagarjuna Nagar, 522 510 AP, India.
authors.forename: Narayanan
authors.initials: N
authors.lastname: Ajeetha
authors.forename: Durga Prasad
authors.initials: DP
authors.lastname: Ojha
authors.forename: Venkata Gopala Krishna Murthy
authors.initials: VG
authors.lastname: Pisipati
mesh_terms: D016880:Anisotropy; D019817:Benzoic Acid / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D044367:Phase Transition; D012399:Rotation; D013696:Temperature
chemical_list: D019817:Benzoic Acid