Linear and nonlinear optical investigations of (E) − 4 methyl-2-(N-Phenylcarboximidoyl) phenol supported by vibrational spectral analysis for photonic applications

Abstract

We herein report the commendable structural peculiarities, remarkable linear and nonlinear optical responses and prospective applicability of (E) − 4 methyl-2-(N-Phenylcarboximidoyl) phenol (4M2NPCP) in advanced optical materials, brought out through experimental and theoretical characterization of the synthesized crystals. The hydrogen bonding and charge transfer interactions have been understood through geometry optimization and Natural Bond Orbital Analysis. Vibrational spectrum analysed using FT-IR together with FT-Raman experimental and computational means has revealed the hyperconjugation and electron delocalization in 4M2NPCP. Analysis of UV–Visible absorption supported by TD-DFT reveals an absorption band in the ultraviolet region and high transmittance in the visible region which reiterate its applicability in optical materials. The bandgap of 4M2NPCP manifested at 3.04 eV through Tauc plot analysis satisfies the condition for Two Photon Absorption. The vividly high hyperpolarizabilites, together with a marked diminishing of normalized transmittance with rise in laser fluence attest the nonlinearity of 4M2NPCP and its prospect for use as an optical limiter.