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, cilt.47, sa.8, ss.641-650, 2009 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 47 Sayı: 8
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1002/mrc.2443
  • Dergi Adı: MAGNETIC RESONANCE IN CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.641-650
  • Yıldız Teknik Üniversitesi Adresli: Hayır

Özet

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.