Structure, growth and characterization of picolinium perchlorate single crystals

Abstract

Picolinium perchlorate organic single crystals were grown using slow evaporation solution growth technique at room temperature using water as a solvent. The structure of the title compound was supported by proton NMR analysis and the single crystal X-ray diffraction data. Crystallographic studies revealed that the compound crystallized in monoclinic system with space group C2/c. The HRXRD rocking curve measurements revealed the crystalline perfection of grown crystal. First order hyperpolarizability, HOMO and LUMO energies are calculated using Density Functional Theory (DFT) with a hybrid functional B3LYP and the 6-311++G(d,p) basis set. Global reactivity indices are calculated. Thermal studies were carried out on the title compound. The UV–vis–NIR spectrum was recorded to study the optical transparency of the grown crystals. The mechanical stability of the crystal was analyzed by Vicker's microhardness studies.