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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 electrostaticdoi:10.35940/ijrte.d1159.1284s219 fatcat:rnu4bslfz5dgfj2iq32a37dmuu