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Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

✍ Scribed by Neugebauer, Johannes; Louwerse, Manuel J.; Belanzoni, Paola; Wesolowski, Tomasz A.; Baerends, Evert Jan


Book ID
115525406
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
855 KB
Volume
123
Category
Article
ISSN
0021-9606

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Effect of substituents on spin density i
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## 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