Title of article :
Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile
Author/Authors :
Beemarao, M. Department of Physics - Kandaswami Kandar's College, India , Silambarasan, S. Department of Chemistry - Jamal Mohamed College, India , Nasser, A. Jamal Abdul Department of Chemistry - Jamal Mohamed College, India , Purushothaman, M. Department of Chemistry - Jamal Mohamed College, India , Ravichandran, K. Department of Physics - Kandaswami Kandar's College, India
Abstract :
The benzopyran ring of the title compound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chlorophenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H⋯O, O—H⋯N, C—H⋯O and C—H⋯Cl hydrogen bonds form inter- and intramolecular interactions. The DFT/B3LYP/6-311G(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 , pyran , hydrogen bonding , density functional theory , Hirshfeld surface analysis
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
