Growth, Structural and Optical Behaviour of L-Histidinium perchlorate: A Nonlinear Optical Single Crystal

In this work, a non linear optical (NLO) materialL-Histidinium Perchlorate (LHPCL) was reported for both the experimental and theoretical study, where the title compound which is a single crystal was grown using a slow evaporation method at the room temperature and from the single crystal analysis, the crystal was observed to be a monoclinic crystal which had non-centrosymmetry with space group P21. From Powder XRD study, both the experimental and theoretical XRD patterns were found to be similar in comparison. From density functional theoretical (DFT) computations, the optimization of the molecular structure and the corresponding vibrational harmonic frequencies were calculated for the title compound and to evaluate the energetic behaviour of the material the HOMO and LUMO orbital energy gaps were performed. The NLO test was performed and a second harmonic efficiency was found nearly to be3.44 times that of KDP.