Effect of a pyramidine ring formation at the Linker part on the non linear optical property of a D–π–A type chalcone: An In silico study

Abstract

Theoretical calculations of energies, geometries polarizability, hyperpolarizabilities of (2E)–3 (4–aminophenyl)–1–(4–nitrophenyl)prop–2–en–1–one(ANC) and 6–(4–aminophenyl)–4–(4 nitrophenyl)–1,6–dihydropyrimidin–2–ol(ANCU) were studied based on density functional theory(DFT) using hybrid functional B3LYP with basis set 6–311G(d,p) and UV–Visible spectral analysis using time–dependent (TD–DFT) with same basis set. Calculated HOMO and LUMO energies represent the stability of the molecule. Stabilization energies of strong interactions are obtained from NBO analysis. The hyperpolarizability values of ANC and ANCU are thousand times than that of standard NLO material urea. The MESP analysis show variation in activity site thus the whole chemistry of the molecules changed with the condensation of chalcone with urea.