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A mononuclear Zn(II) complex of (Zn(H2L) (CH3OH) Cl2) (1) has been synthesized by using a nonlinear optically active Zwitterionic Schiff base which is 4-((2-hydroxy-3-methoxybenzylidene) amino) benzoic acid (H2L). Complex 1 has been structurally analyzed by FTIR and UV spectroscopy, TGA, Powder-XRD and single crystal X-ray diffraction. X-Ray crystallographic studies revealed Zn(II) complex crystallizes in a P21/c space group and exists in a distorted trigonal bipyramidal geometry (τ = 0.68). The topological analysis of complex 1 showed that the underlying net is characterized by an unknown topological type and point symbol {342.468.510}, and multilevel analysis of complex packing as dimer gives a 18-c uninodal net with unknown topological type and point symbol {348.499.56}. The calculation results of a Hirshfeld surface analysis have been investigated to explore the H-bonding within the crystal. Third-order non-linear properties were also studied, which revealed that the lower input power (5.0 mM) for the material shows full transparency; however, it becomes opaque for higher input power. Such limiting behavior of complex 1 suggests its potential for instrumental protective devices against high laser illuminations.

This work focuses on the study of a proton‐transfer complex (1) of 5‐hydroxy‐isophthalic acid (HIPA) and 3,3′‐(piperazine‐1,4‐diylbis(methylene)) dibenzonitrile (PBN). The single‐crystal XRD reveals that the HIPA and PBN molecules in complex (1) are mutually connected through intricate N+−H−O− H‐bonding interactions. Herein, close and open aperture measurement for the third‐order nonlinear optical response of the complex (1) has been investigated using the Z‐scan technique which shows its potential application in optoelectronic and photonic devices. Further, DFT calculations have been done for the HOMO‐LUMO energy gap and Mulliken atomic charge analysis which helps us to understand the proton‐transfer mechanism in the complex (1). The topological and Hirshfeld surface analysis were also achieved to understand the importance of non‐covalent interactions in the stability of the supramolecular structure and NLO properties.

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