Title of article :
Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one
Author/Authors :
Periyannan, P. Department of Physics - Kandaswami Kandar's College, Velur, India , Beemarao, M. Department of Physics - Kandaswami Kandar's College, Velur, India , Karthik, K. PG and Research Department of Chemistry - Government Arts College (Autonomous), India , Ponnuswamy, S. PG and Research Department of Chemistry - Government Arts College (Autonomous), India , Ravichandran, K. Department of Physics - Kandaswami Kandar's College, Velur, India
Abstract :
In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°. In the crystal, molecules are linked into chains along the b-axis direction by C—H⋯O hydrogen bonds. The DFT/B3LYP/6–311 G(d,p) method was used to determine the HOMO–LUMO energy levels. The molecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular interactions in the molecule.
Keywords :
crystal structure , piperidine derivative , Hirshfeld surface , DFT