Synthesis, spectral characterization (FT-IR, NMR, XRD) and computational studies of chloroacetyl chloride incorporated 3t-butyl-2r,6c-diphenyl/di(thiophen-2-yl)piperidin-4-ones

N-chloroacetyl-3t-butyl-2r,6c-diphenylpiperidin-4-one 3 and N-chloroacetyl-3t-butyl-2r, 6c-di(thiophen-2-yl)piperidin-4-one 4 were synthesized and characterized by elemental, FT-IR and NMR analyses. The confirmation of structure 3 is elucidated by single crystal XRD analysis. The study disclosed that the spatial structure of the title crystal adopts boat conformation. Hirshfeld surfaces and fingerprint plots are used to find and analyze the percentage of intermolecular interactions and their relative significance with regard to one another. The synthesized compounds 3 and 4 were subjected to Density Functional Theory (DFT) for additional understanding of the molecular design and optoelectronic properties. Facts concerning with charge density distribution and site of chemical reactivity of the molecule are obtained by Mulliken and molecular electrostatic potential (MEP) analyses. Density functional theory computations of the HOMO-LUMO energy gaps and natural bond orbital (NBO) were successfully evaluated.