Synthesis, structure, spectroscopic, topological analysis of novel intermolecular N -H ... N and N -H ... O hydrogen bonded NLO active melaminium cyanoacetate single crystal: Experimental and theoretical approach ...

A novel crystal melaminium cyanoacetate (MLCA) has been synthesized and described in virtue of single crystal x-ray diffraction and UV-Vis, FT-IR, FT-Raman. All theoretical computations were carried out us-ing density functional theory (DFT) B3LYP method with the aid of 6-31 + G(D) basis set. The protonated N -H...O intermolecular interaction liable for the NLO activity was deliberated using DFT method along with experimental spectroscopic techniques. The inter and intramolecular interactions accountable for the stabilization of the material was done via NBO and AIM analysis. In addition, the molecular electrostatic potential, frontier molecular orbital, global reactivity descriptors, Hirshfeld surface and 2D-fingerprint was analysed to acquire a greater understanding of the molecular effects. The thermal stability of the MLCA crystal was investigated by TG/DTA and validated the thermal stability upto 280 degrees C. Obtained UV-Vis spectrum of MLCA crystal exhibits good optical transmittance in the spectral analysis. By using spec-troflurometer technique the yellow band region was observed in fluorescence emission spectrum. Third -order nonlinear optical (NLO) behaviour of MLCA compound was illuminated by the Z-scan method.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

A novel crystal melaminium cyanoacetate (MLCA) was synthesized and characterized using single crystal X-ray diffraction, UV-Vis, FT-IR, and FT-Raman. The N-H...O intermolecular interaction responsible for the NLO activity was studied by DFT method and experimental spectroscopy. The stability and optical properties of the MLCA crystal were analyzed using NBO, AIM, TG/DTA, UV-Vis, and fluorescence spectroscopy, revealing its good thermal stability and optical transmittance.