Spectral and Structural Perspectives of 1,3,3-Trimethyl-2,6-diphenylpiperidin-4-one

2019 International journal of recent technology and engineering  
In this work, we report spectral, structural and computational studies on 1,3,3-trimethyl-2,6-diphenylpiperidin-4-one (TMP). The molecular structure of the title compound in the ground state has been investigated by DFT-B3LYP method with 6-311G (d,p) basis set. The optimized structural parameters of the title compound acquired from DFT method has been found in accord with the single crystal XRD values. Vibrational and Mulliken analysis, frontier molecular orbitals and molecular electrostatic
more » ... ential of the title compound have also been calculated and discussed. The small energy gap (EHOMO-ELUMO) show that the charge transfer occurs within the molecule.
doi:10.35940/ijrte.d1159.1284s219 fatcat:rnu4bslfz5dgfj2iq32a37dmuu