Sivajeyanthi Palaniyappan, Jeevaraj Muthaiah, Edison Bellarmin, Balasubramani Kasthuri
Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur- 639 005, Tamil Nadu, India.
Acta Crystallogr E Crystallogr Commun. 2019 Feb 5;75(Pt 3):324-327. doi: 10.1107/S2056989019001816. eCollection 2019 Mar 1.
The title Schiff base compound, CHBrClNO, displays a or 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 (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.
席夫碱化合物CHBrClNO在C=N键方面呈现出Z或E构型,苯环之间形成的二面角为15.7 (2)°。在晶体中,分子通过N-H⋯O和C-H⋯O氢键相连,沿[001]方向形成链,这些链围成R 6 6 (6)环。通过 Hirshfeld表面分析和二维指纹图谱研究了分子间相互作用。采用DFT-B3LYP/6-311 G++(d,p)方法确定最高占据分子轨道-最低未占据分子轨道能级。