A complete synergy on the experimental and theoretical study of the pyridine derivatives – 2-Hydroxy-5-Nitropyridine and 2-Chloro-5-Nitropyridine

•Molecular structure is studied using DFT/B3LYP/6-31+G** method.•FTIR, FT-Raman, UV–Vis and NMR spectroscopic techniques are carried out.•The charge transfers within the molecules are studied with the aid of NBO analysis.•MEP maps detailed the reactive sites within the molecule.

The present work signifies the spectroscopic study (FTIR and FT-Raman) of the chosen compounds 2-Hydroxy-5-Nitropyridine (2H5NP) and 2-Chloro-5-Nitropyridine (2Cl5NP). Density Functional Theory (DFT) is implemented for the calculation of the molecular geometries, normal modes of vibrations, and electronic properties such as band gap energy, Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). NMR chemical shifts are obtained experimentally and calculated theoretically with the help of Gauge Invariant Atomic Orbital (GIAO) method. Furthermore, the Natural Bond Orbital (NBO) analysis, Molecular Electrostatic Potential (MEP) surface maps and Mulliken charge analysis is performed and discussed in detail. The theoretical calculations are performed with the aid of DFT method using the functional B3LYP and basis set 6-31+G (d,p). The detailed study of the chosen compounds helps in understanding the structural, physical and chemical properties for the further application in the field of pharmaceutics.

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