Abstract
Organic single crystals of 2-chloro 5-nitropyridine were successfully grown by the slow evaporation solution growth technique from methanol solution at 313 K. The crystal structure of the material was confirmed by the single crystal XRD analysis and it was found that found that the crystal has triclinic crystal system with non-centrosymmetric space group P1. The crystalline nature was confirmed by powder XRD. Optical transmittance studies revels that crystal is transparent in the entire visible region. The powder second harmonic generation efficiency of the crystal was tested using modified Kurtz and Perry technique and is about 1.5 times of KDP. Theoretical first order hyperpolarizability values were also calculated for the grown crystal. In addition HOMO, LUMO, Mulliken charge distribution, Molecular electrostatic potential and thermodynamical properties were also performed for the crystal by using density functional theory. The free radical scavenging activity of the complex has been determined against DPPH and H2O2 radicals.
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