Crystal growth, structural insights, spectral, Z-scan, N[sbnd]H…O hydrogen bonding interaction and non-linear optical properties of the novelly synthesized 2-aminopyridinium cyanoacetate crystal

Abstract

A novel organic single crystal 2-aminopyridinium cyanoacetate (2ACY) was synthesized and analysed by using UV–Vis, FT-IR, FT-Raman and single crystal X-ray diffraction experiments. Optically transparent and defect free crystal was grown from aqueous solution by slow evaporation technique at room temperature. All theoretical computations were carried out using the density functional theory (DFT) B3LYP approach using the basis set of 6–31+G(D). The grown crystal exhibits good optical transmittance in the UV–visible spectral analysis. The thermal behaviour of the 2ACY crystal has been analysed by TG/DTA analysis. Besides, the intermolecular interactions have been inquired and revealed by NBO analysis. Intermolecular contacts and molecular surface contours were analysed by using Hirshfeld and 2D fingerprint plot analysis. Topological analysis of electron localization function (ELF), localized orbital locator (LOL) and reduced density gradient(RDG) were evaluated. Additionally molecular electrostatic potential (MEP), HOMO-LUMO and charge analysis of the title compound have been investigated. The fluorescence behaviour of 2ACY crystal has been analysed in visible region and red colour emission is evidenced at 610 nm. The outcome of SXRD, UV-visible, TG/DTA, NLO, LDT and Z-scan values were compared with earlier reported compounds and amongst which the analysed compound 2ACY show good NLO activity. The occurrence of protonated intermolecular NH…O hydrogen bonding interaction liable for the nonlinear optical activity and it was projected using theoretical along with experimental techniques.