Effect of substituents on spin density in benzimidazole nitronyl nitroxide radicals studied by electron spin resonance


Esat B., Fidan I., Bahceci S., Yerli Y. , Sari L.

MAGNETIC RESONANCE IN CHEMISTRY, vol.47, no.8, pp.641-650, 2009 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 47 Issue: 8
  • Publication Date: 2009
  • Doi Number: 10.1002/mrc.2443
  • Title of Journal : MAGNETIC RESONANCE IN CHEMISTRY
  • Page Numbers: pp.641-650

Abstract

Several novel benzimidazole-3-oxide-1-oxyl radicals with substituents at 5 and/or 6 position were synthesized. The ESR analysis of nitrogen hyperfine coupling constants (hfccs) revealed that substituents at 5 and 6-position affect the spin density to greater extent than substituents on the phenyl ring at 2-position. Density functional theory calculations of nitrogen hfccs were performed using several different Pople type basis sets, as well as double and triple zeta quality individual gauge for localized orbital (IGLO-II, IGLO-III) and electron paramagnetic resonance (EPR-II, EPR-II) basis sets. Experimental and theoretical hfccs are compared. Copyright (C) 2009 John Wiley & Sons, Ltd.