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

✍ Scribed by Burak Esat; Ismail Fidan; Sumeyye Bahceci; Yusuf Yerli; Levent Sari

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
259 KB
Volume
47
Category
Article
ISSN
0749-1581

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✦ Synopsis

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 © 2009 John Wiley & Sons, Ltd.

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