Synthesis, structural and spectral analysis of 1-(pyrazin-2-yl) piperidin-2-ol by density functional theory

•The FTIR and FT-Raman spectra of PPOL were reported.•UV–Vis spectra was recorded and compared with calculated values.•1H NMR spectra was recorded and analyzed.•The first order hyperpolarizability was calculated.

The organic compound 1-(pyrazin-2-yl) piperidin-2-ol (abbreviated as PPOL) has been synthesized and characterized by IR, Raman, 1H NMR and UV–Vis spectroscopy. The Fourier-transform Raman (3500–50 cm−1) and infrared spectra (4000–400 cm−1) were recorded in the solid state and interpreted by comparison with theoretical spectra derived from density functional theory (DFT) calculations. The optimized geometry, frequency and intensity of the vibrational bands of the compound was obtained by the density functional theory using 6-31G(d,p) basis set. In the optimized geometry results shows that geometry parameters are good agreement with XRD values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In calculation of electronic absorption spectra, TD-DFT calculations were carried out in the both gas and solution phases. 1H NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. 1H NMR analysis is evident for O–H⋯O intermolecular interaction of the title molecule. The thermodynamic properties of the title compound have been calculated at different temperatures and the results reveal that the standard heat capacities (Cp,m), standard entropies (Sm) and standard enthalpy changes (Hm) increase with rise in temperature. In addition, HOMO and LUMO energies and the first-order hyperpolarizability have been computed.

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