THE CRYSTAL STRUCTURE AND CONFORMATIONAL ANALYSIS OF N,N′-BIS(5-BROMO-2-HYDROXY-BENZYLIDENE)ETHYLENEDIAMINE

ABSTRACT

The Schiff base ligand, [C₁₆H₁₄N₂O₂Br₂], has been synthesized and its crystal structure has been investigated by X-ray analysis and PM3 method. The compound crystallizes in monoclinic space group P2₁/a with a=6.119(4), b=7.179(8), c=18.124(8) Å, β=93.56(4)°, V=794.6(1) Å⁻³, Z=2 and D_calc=1.781 Mg m⁻³. In the crystal structure of the free Schiff base ligand, the existence of a strong intramolecular O-H···N hydrogen bonding [O1-H1 0.82(9), H1···N1 1.834(8), O1··· N1 2.613(8) Å, O1-H1···N1 157.3(7)°] is observed. The C=N imine bond and C-N-C bond angle are 1.259(8) Å and 119.1(5)°, respectively. The energy profile of the compound was calculated by PM3 method as a function of q[N1′-C8′-C8-N1].

Keywords:

• N,N′-bis(5-Bromo-2-hydroxybenzylidene)ethyleenediamine
• Imine
• X-ray structure
• Conformation

Acknowledgments