Spectroscopic (FT-IR, FT-Raman, UV-Visible), Quantum Mechanical Based Computational Studies and Molecular Docking Analysis of 2-Amino-3,5-dichloropyridine

Spectral investigations (FT-IR, FT-Raman) of the heading compound 2-Amino-3,5-dichloropyr- idine are documented and DFT quantum mechanical estimations exercising Gaussian software package has been expended to generate the theoretical report. B3LYP scheme with 6-311++G(d,p) source set has been commissioned to exhibit the molecular structure, wavenumbers of vibration and electronic properties of the heading compound. The experimental vibrational frequencies in comparison with the theoretical data obtained from the above said DFT method and the assignments of vibrations have been estimated using the Potential Energy Distribution. The UV-Visible spectrum was scrutinised using the TD-DFT system with a variety of solutions. HOMO-LUMO energies, Fukui functions, softness were also accounted. NBO analysis has also been explored to reveal the steadiness of the molecule. Molecular electrostatic potential inspection, Electron localisation function and Local orbital locator have also been raised in the study. Additionally, to predict the biological activity of the heading compound, drug-likeness, molinspiration, ADMET, environmental toxicity properties and docking reports have been accomplished.