A Proton‐Transfer Complex Containing 5‐Hydroxy‐isophthalic Acid with 3,3′‐(Piperazine‐1,4‐diylbis (methylene)) Dibenzonitrile: Structural Topology, Hirshfeld Analysis, NLO, and DFT Studies
Mohd Muslim, Saima Kamaal, Mohd Mehkoom, Mohammad Jane Alam, S. M. Afzal, Musheer Ahmad
Abstract
Abstract 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.