Quantum chemical analysis on supramolecular assemblies of guanidinium tetrafluoroborate (GFB) crystal structure: Emission and NLO behavior

Abstract

The present work explains the experimental and theoretical aspects of guanidinium tetrafluoroborate (GFB) single crystal. The solubility nature of the GFB single crystal was analyzed. The surface of the grown crystal was examined through chemical etching study. Emission properties were characterized using photoluminescence study. CIE colour chromaticity coordinates afford the dominant color emission of the title compound. The optical limiting property of the titular compound was ascertained using z-scan technique. The solid state parameters, such as Plasma energy, Penn gap energy, Fermi energy and electronic polarizabilty were calculated. The intermolecular interactions in the title molecule were studied using Hirshfeld surface analysis. A detailed quantum chemical calculation of the title crystal was performed. Mulliken atomic charge analysis revealed the charge distribution in the molecule. The molecular electrostatic potential (MEP) contour maps were used to study the interactions of guanidinium with fluoroborate ions in the crystal. The charge transfer mechanism was analysed using computed HOMO-LUMO orbitals. The 3D-matrix of hyperpolarizability tensor components was computed to enumerate the NLO activity. The various thermodynamic properties of the GFB molecule were computed. The electronic exchange interaction in the title compound was determined by natural bond orbital (NBO) analysis.