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Absorption Spectra Calculation and Charge Distribution Analysis of para-azoxyanisole: A Semiempirical StudyBy P. Lakshmi Praveen
Abstract: AbstractSemiempirical 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 …
Published in Research & Reviews : Journal of Physics · Vol. 6, Issue 1, 2017 · pp. 5–11 Read article →