Ab initio, density functional computations, FT-IR, FT-Raman and molecular geometry of 4-morpholine carbonitrile

The 4-morpholine carbonitrile (4MC) was investigated by vibrational spectroscopy and quantum chemical methods. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000–400 cm−1 and 3500–50 cm−1, respectively. The molecular geometry and vibrational frequencies of 4MC have been calculated in the ground state by using the ab initio Hartree–Fock and density functional method (B3LYP) with 6-311++G(d, p) basis set. The observed and calculated frequencies are found to be in good agreement. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The theoretical FT-IR and FT-Raman spectra for the title compound have also been constructed.

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► The FT-IR and FT-Raman spectra of 4-morpholine carbonitrile have been recorded.
► Optimized geometry, Vibrational frequencies, IR and Raman intensities are obtained.
► The HOMO and LUMO energies have been calculated.
► Stability of the molecule has been analyzed using NBO.