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

UNALEROGLU C., Hokelek T.

SPECTROSCOPY LETTERS, vol.35, no.2, pp.317-326, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 35 Issue: 2
  • Publication Date: 2002
  • Doi Number: 10.1081/sl-120003816
  • Journal Name: SPECTROSCOPY LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.317-326
  • Hacettepe University Affiliated: Yes

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 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].