Investigation of the structural, Hirshfeld surface, Z-scan, and molecular modelling of imidazolium fumarate for third harmonic generation applications

Abstract

• IMFA was synthesized and characterized by various physicochemical studies. • FTIR analysis is done for both parent and product materials. • The first order hyperpolarizability value of IMFA is 2.68 × 10 −30 esu. • The grown crystal becomes transparent and the E g value is 4.15 eV. • The third order NLO properties have been calculated by using Z-scan studies. Single crystals of imidazolium fumarate (IMFA) have been grown and subjected to several experimental studies. Single crystal XRD studies affirm that the IMFA crystal system belongs to the triclinic with a centrosymmetric space group of P-1. The fundamental vibrational modes were affirmed by the FTIR studies. The FT-NMR spectrum was recorded to interpret the number of protons and carbons present in the grown crystal. The grown crystal has good transmission in the region of 400 to 1050 nm. The grown crystal 3 rd order NLO properties have been calculated by using Z-scan studies. The Hirshfeld surface and related fingerprint plots of the IMFA molecule have been analysed. The title molecule electrophilicity index and energy gap HOMO-LUMO were determined. Moreover, the DFT computation of the optimized geometries, NBO, MEP, and molecule hyperpolarizability calculations were also made to explore the structure-property relationship. Graphical Abstract. .