Unveiling the Nonlinear Optical Behavior of Schiff base N’-[(E)-(4-fluorophenyl) Methylidene] Biphenyl-4-Carbohydrazide Crystal: DFT Insights and Structure Property Relationship

Unveiling the Nonlinear Optical Behavior of Schiff base N’-[(E)-(4-fluorophenyl) Methylidene] Biphenyl-4-Carbohydrazide Crystal: DFT Insights and Structure Property Relationship

Authors- Navneeta Kohli, Akansha Tyagi, Varsha Rani, Mukta Tripathi, Anuj Kumar

Abstract-Investigations on nonlinear Schiff base, namely N’-[(E)-(4-fluorophenyl) methylidene]biphenyl-4-carbohydrazide (FMBC)are reported.Intra-molecular interactions in crystal packing were examined by NBO analysisto understand the charge delocalization. Nonlinear optical (NLO) response, which depends upon the delocalization of the π-electrons and intra-molecular charge transfer (ICT), was evaluated in terms of dipole moment µ, the polarizability α, and first-order hyper polarizability β values. Hyper polarizability of FMBC molecule is assessed to be 3.44303x 10-30 esu which is 10 times greater than the value of urea. This establishes that FMBC molecule shows the potential for use in NLO applications. A comparison of NLO response of FMBC with similar Schiff base compounds further supports FMBC’s superiority as an NLO material and alsoenhancesunderstandingof the structure-property relationship.

DOI: /10.61463/ijset.vol.13.issue1.186