Single crystal structure, Computational study (DFT) and Hirshfeld surface analysis of 4-chloro-1H-pyrazole

Abstract

The 4-chloro-1H-Pyrazole, C3H3ClN2 has grown in orthorhombic crystal system. The crystal packing stabilized using intermolecular N-H…H hydrogen bonding. The crystal structure of 4-chloro-1H-Pyrazole theoretically analyzed using Density Functional Theory (DFT) with B3LYP++G(d,p) basic set. The highest occupied molecular orbital, the lowest unoccupied molecular orbital, molecular electrostatic potential,and natural bond orbital of the optimized structure have been evaluated. Theoretical UV–Vis spectrum of the compound has been carried out for the better understanding of electronic absorption spectra with the help of the time-dependent density functional theory at room temperature.Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate and quantify the intermolecular interactions in the crystal..