Experimental and quantum chemical investigation on imidazolium trifluoroacetate single crystal for optoelectronic applications

Abstract

The nonlinear optical single crystal of imidazolium trifluoroacetate (ITF) was grown by the solvent evaporation technique. The crystal is subjected to various experimental characterizations such as X-ray diffraction, vibrational, optical, thermal and NLO analysis. In parallel, the molecular functional properties are explored by density functional theory. The inter and intramolecular charge transfer interactions stabilization energies are assessed from the NBO analysis. The material has more than 60% transmission in the entire visible region, and the melting point of the crystal is 143 °C. The HOMO–LUMO energy gaps and the molecular charge transfer properties are investigated by frontier molecular orbital analysis. The existence of intermolecular interactions in the crystal was quantitatively interpreted from the Hirshfeld surface analysis. The ITF crystal possesses 1.67 higher second harmonic generation efficiency compared to typical KDP material.