Absorption Spectra Calculation and Charge Distribution Analysis of para-azoxyanisole: A Semiempirical Study

Abstract

Abstract
Semiempirical study of electronic structure of para-azoxyanisole (PAA) has been carried out. In order to obtain more information on the reactivity of PAA molecule towards nucleophile and electrophile, semiempirical (CNDO/S, and INDO/S) based calculations have been performed to evaluate the negative and positive charge distribution. Further, CNDO/S + CI and INDO/S + CI methods have been employed to calculate and analyze the absorbance spectral measurements in UV-visible range, and charge distribution analysis of the systems. The electronic transitions, absorption wavelength, HOMO (Highest Occupied Molecular Orbital), and LUMO (Lowest Unoccupied Molecular Orbital) energies have been calculated. Further, ultraviolet (UV) stability of the molecule has been discussed. The decreasing order of reactivity of these sites for electrophilic attack, the most, and the lowest negative charge sites may be understood from this analysis.
Keywords: para-azoxyanisole, oscillator strength, liquid crystal

Cite this Article
P. Lakshmi Praveen. Absorption Spectra Calculation and Charge Distribution Analysis of para-azoxyanisole: A Semiempirical Study. Research & Reviews: Journal of Physics. 2017; 6(1): 5–11p.