Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method
Abstract
Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G (d, p) basis set. This was compared with experimental FT-IR and FT-Raman spectral data. Simulated FT-IR (4000-400cm-1) and FT-Raman spectra (4000-100cm-1) showed good agreement with the observed spectra. The molecular equilibrium geometry of the title compound was fully optimized. Quantum chemical calculations of the equilibrium geometry and the complete vibrational assignments of wavenumbers using potential energy distribution (PED) were calculated with scaled quantum mechanics. HOMO-LUMO energies, energy gap (ΔE), electronegativity (χ), chemical potential (μ), global hardness (η), softness (S) and the Fukui function were calculated for the title molecule. The title compound has a low softness value (0.239) and the calculated value of electrophilicity index (5.905) describes the biological activity. The stability and charge delocalization of the title molecule were studied by Natural Bond Orbital (NBO) analysis, Non-Linear Optical (NLO) behaviour in terms of first order hyperpolarizability, dipole moment and anisotropy of polarizability and Molecular Electrostatic Potential (MEP) were accounted. The computed values of μ, α and β for the title molecule are 1.851 Debye, 1.723×10-23esu and 7.428×10-30esu respectively. The high β…
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