Synthesis, Growth and Quantum Analysis on Chloroisocytosine Bromo Methylisocytosinesingle Crystal

Abstract

A slow evaporation approach was used to synthesize an organic crystal chloroisocytosine bromo methylisocytosine (CCBM). The FT-IR spectra of the synthesized crystal were examined to identify several functional groups. UV-Vis-NIR spectroscopy studies were used to assess the crystal's efficiency for optical applications. The findings of theoretical calculations using density functional theory (DFT) were compared to experimental data in order to determine optical geometry using B3LYP with 6-311++G (d, p) basis set. Hirshfeld surface evaluation was used to study into the intermolecular interactions that present inside the crystal.