DFT, FT-Raman, FT-IR, HOMO–LUMO and NBO studies of 4-Methylmorpholine

Abstract

The experimental FT-IR (4000–400cm−1) and FT-Raman (3500–100cm−1) spectra of 4-Methylmorpholine were recorded. The observed bands were interpreted with the aid of normal coordinate analysis and force field calculations based on density functional theory (DFT) using B3LYP functional theory (DFT) using B3LYP functional with 6-311+G∗∗ and 6-3++G∗∗ basis sets. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The molecular structure and vibrational frequencies, infrared intensities and Raman scattering actives have been calculated frequency showed the best agreement with experimental results. The formation of the hydrogen bond was investigated using NBO calculations. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. The dipolemoment (μ) and polarizability (α), anisotropy polarizability (Δα) and first hyperpolarizability (βtotal) of the molecule have been reported.