Analysis of Structure - Activity Relations of the NLO Material of (3Z)-1,1,1-Trifluoro-4-Hydroxy-4-(Naphthalen-2-YL)But-3-EN-2-one by Experimental and Theoretical Spectroscopic Techniques

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The experimental and theoretical study on the structure and vibrations of (3Z)-1,1,1-trifluoro-4-hydroxy-4-(naphthalen-2-yl)but-3-en-2-one were carried out. Introduction (3Z)-1,1,1-trifluoro-4-hydroxy-4-(naphthalen-2-yl)but-3-en-2-one compound are used in electro-optic switching elements for telecommunication, optical information processing, optical parametric oscillator, degenerate four wave mixing, optical disk data storage, laser remote sensing, laser driven fusion, colour display and medical diagnostic because of its NLO activity, structural and spectroscopic analysis has been performed using computation and experimental methods. The first order hyperpolarizability (βᵒ) and related properties (β, α and Δα) of (3Z)-1,1,1-trifluoro-4-hydroxy-4-(naphthalen-2-yl)but-3-en-2-one were calculated. Stability of the molecule arising from hyper conjugative interactions, charge delocalization have been analysed using natural bond orbital (NBO) analysis. The results show that change in electron density (ED) in the charge σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule.

Keywords:DFT, FTIR, FT-RAMAN, NBO analysis, NLO activity


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