The crystal structure and conformational analysis of N,N '-bis(5-bromo-2-hydroxybenzylidene)ethylenediamine

UNALEROGLU C. , Hokelek T.

SPECTROSCOPY LETTERS, cilt.35, ss.317-326, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 35 Konu: 2
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1081/sl-120003816
  • Sayfa Sayıları: ss.317-326


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 P2(1)/a with a = 6.119(4), b = 7.179(8), c = 18.124(8) Angstrom, beta = 93.56(4)degrees, V = 794.6(1) Angstrom(-3), Z = 2 and D-calc = 1.781 Mg In. 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) Angstrom, [O1-H1 0.82(9), H1...N1 1.834(8), O1...N1 2.613(8)... Angstrom, [O1-H1...N1 157.3(7)degrees] is observed. The Cequivalent toN imine bond and C-N-C bond angle are 1.259(8) Angstrom and 119.1(5)degrees, respectively. The energy profile of the compound was calculated by PM3 method as a function of q[N1'-C8'-C8-N1].