Computational Studies and DFT Calculations of Synthesized Triazolo Pyrimidine Derivatives: A Review

In this study, we summarized the preparation, characterization, and computational research on triazolo pyrimidine derivatives utilizing the Density Functional Theory technique. Quantum mechanics calculations and thermodynamic parameters show that energy exchange takes place within molecules. Geometrical and structural aspects such as dipole moment, relative populations, relative total energies, electronic total energies, vertical emission energies, bond length, and bond angle were also discussed in this study. The triazolo pyrimidine ring is a structural characteristic found in a variety of active molecules with varying pharmacological activity. During the last few decades, a vast amount of published literature has been reviewed. This review covers numerous triazolo pyrimidine preparations, characterizations, and computational analyses, and it might be considered the lead compound for future medicinal and agrochemical development.