title: Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids - a comparative study based on semiempirical and DFT methods.
abstract: Structure of nematogenic p-n-Alkoxy cinnamic acids (nOCAC) with various alkyl chain carbon atoms (n = 2, 4, 6, 8) has been optimized using density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. Using the optimized geometry, electronic structure of the molecules has been evaluated using the semiempirical methods and DFT calculations. Molecular charge distribution and phase stability of these systems have been analyzed based on Mulliken and Löwdin population analysis. The electronic absorption spectra of nOCAC molecules have been simulated by employing DFT method, semiempirical CNDO/S and INDO/S parameterizations. Two types of calculations have been performed for model systems containing single and double molecules of nOCAC. UV-Visible spectra have been calculated for all single molecules. The UV stability of the molecules has been discussed in light of the electronic transition oscillator strength (f). The dimer complexes of higher homologues (n = 6, 8) have also been reported to enable the comparison between single and double molecules.
authors.affiliation: Liquid Crystal Research Laboratory, Post-Graduate Department of Physics, Andhra Loyola College, Vijayawada, 520 008 AP, India.
authors.forename: Pogula Lakshmi
authors.initials: PL
authors.lastname: Praveen
authors.forename: Durga Prasad
authors.initials: DP
authors.lastname: Ojha
mesh_terms: D000042:Absorption; D002934:Cinnamates / Q000737:chemistry*; D050866:Liquid Crystals / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D011789:Quantum Theory; D013054:Spectrophotometry, Atomic / Q000379:methods
chemical_list: D002934:Cinnamates