Related Experiment Videos
Crystal structure, Hirshfeld surface analysis and frontier mol-ecular orbital analysis of
Palaniyappan Sivajeyanthi1, Muthaiah Jeevaraj1, Bellarmin Edison1
1Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur- 639 005, Tamil Nadu, India.
Abstract:
The title Schiff base compound, C14H9BrCl2N2O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [001] which enclose R 1 2(6) loops. The inter-molecular inter-actions were investigated by Hirshfeld surfaces analysis and two-dimensional fingerprint plots. The DFT-B3LYP/6-311 G++(d,p) method was used to determine the HOMO-LUMO energy levels.