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

Journal Title: Bulletin of Pure and Applied Sciences Sec. C – Chemistry - Year 2018, Vol 37, Issue 1

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.

Authors and Affiliations

BPASBalachandran S

Keywords

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  • EP ID EP526400
  • DOI 10.5958/2320-320X.2018.00011.0
  • Views 148
  • Downloads 0

How To Cite

BPASBalachandran S (2018). 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. Bulletin of Pure and Applied Sciences Sec. C – Chemistry, 37(1), 80-87. https://europub.co.uk/articles/-A-526400