Vibrational spectroscopic investigations of 4,4-dimethyl-2-oxazoline: A density functional theory approach

• Vibrational spectra were examined via FT-IR, FT-Raman and DFT calculations.
• Thermodynamic properties such as heat capacity, entropy and enthalpy were gauged against a range of temperature.
• The magnetic susceptibility for various temperatures are predicted.
• The electronic structure attributes were examined by means of NBO, HOMO, LUMO and MEP.

The spectroscopic properties were investigated by FT-IR, FT-Raman and 1H and 13C nuclear magnetic resonance (NMR) techniques. The FT-IR (4000–400 cm−1) and FT-Raman (3500–100 cm−1) spectra in the liquid phase were recorded for 4,4-dimethyl-2-oxazoline (abbreviated as DMOZ). The 1H and 13C NMR spectra were recorded and chemical shifts were calculated by using the gauge independent atomic orbital (GIAO) technique with DFT/B3LYP/6-311++G(d,p) basis set and compared with experimental results. The structure of the compound was optimized and quantum chemical calculations of energies, geometric parameters (bond lengths and bond angles) and vibrational wavenumbers of DMOZ were carried out using DFT/B3LYP method with 6-311++G(d,p) basis set. Temperature dependence thermodynamic parameters and magnetic properties of the title compound have been analyzed. The dipole moment (μ  ), polarizability (α¯), anisotropy polarizability (γ2) and hyperpolarizability (βtot) of the molecule have been reported. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The energy and oscillator strength were calculated using absorption spectra (UV–Vis spectrum), this spectral analysis confirms the charge transfer of the molecule. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed.

The FT-IR (4000–400 cm−1) and FT-Raman (3500–100 cm−1) spectra in the liquid phase were recorded for 4,4-dimethyl-2-oxazoline (abbreviated as DMOZ). The structure of the compound was optimized and quantum chemical calculations of energies, geometric parameters (bond lengths and bond angles) and vibrational wavenumbers of DMOZ were carried out using DFT/B3LYP method with 6-311++G(d,p) basis set. The molecular electrostatic potential (MEP) map showed the electrophilic and nucleophilic region of the molecule by means of various color representation.Figure optionsDownload as PowerPoint slide