Crystal structure, spectroscopic investigations and quantum chemical calculational studies of N-diphenylphosphino-4-methylpiperidine sulfide

•We investigate molecular and crystal structure of the new aminophosphines derivative.•Crystal structure is stabilized by CH⋯π intermolecular hydrogen bonds.•The title compound is a good candidate as a second-order nonlinear optical material.

The title molecule, N-diphenylphosphino-4-methylpiperidine sulfide (I), has been synthesized and characterized by elemental analysis, 1H NMR, 31P NMR, IR and X-ray single-crystal determination. The molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital (GIAO) 1H NMR and 31P NMR chemical shift values of the title compound (I) in the ground state have been calculated using the density functional theory with the 6-31G(d), 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results show that the optimized geometry can well reproduce the crystal structure, and theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical properties of the title compound are greater than those of urea. In addition, DFT calculations of the molecular electrostatic potentials, frontier molecular orbitals of the title compound were carried out at the B3LYP/6-31G(d) level of theory.