The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (µ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported.

The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (µ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at dierent temperatures.

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The compound 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxymethyl)phenol (4BAHEHMP)was chosen for investigation and characterized by FT- IR and FT- Raman spectral analysis. The compound has been studied significantly by using density functional theory (DFT) calculations by the B3LYP method at the 6-31++G(d,p) basis set level. The calculated results show that the structural parameters can be reproduced well with the predicted geometry. The experimental vibrational frequencies were compared with the scaled vibrational frequencies for the assignment of vibrational bands. In addition to the DFT calculations of the compound, the calculations were performed for Fukui functions to explain the chemical selectivity or reactivity sites such as the molecule's nucleophilic, electrophilic, and radical attack in the compound. Mulliken atomic charges are calculated for the determination of electronic charge distribution and reactive sites which proves the formation of intermolecular interaction in solid forms provided by the significant region of electronegativity around oxygen atoms and the net positive on hydrogen and nitrogen atoms.The chemical and thermal stability of the compound is studied by using DFT method for different temperatures and it shows that thermodynamic parameters increase with increase in temperature. HIGHLIGHTS Vibrational spectra (FT-IR and FT-Raman) of the title molecule were analysed with DFT supported computational technique Reactive regions of the title compound were reported using MEP and Fukui function studies  The chemical and thermal stability of the compound was computed by using DFT method for various temperatures and it shows that thermodynamic parameters increase with increase in temperature        GRAPHICAL ABSTRACT