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Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives

✍ Scribed by S. Yamanaka; T. Kawakami; S. Yamada; H. Nagao; M. Nakano; K. Yamaguchi

Book ID
103034048
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
710 KB
Volume
240
Category
Article
ISSN
0009-2614

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✦ Synopsis

Spin densities for nitroxide and nitronylnitroxide derivatives were calculated by the UHF, UMP2, QCID, QCISD and UKS B(S)-LYP methods. Ab initio QCISD and UKS B-LYP methods provided similar spin populations for alkyl nitroxides, whereas the former overestimated a negative spin density induced on the a-carbon atom of nitronylnitroxides by the spin polarization effect. The approximately spin-projected UHF(APUHF)/6-31G * method provided a reasonable negative spin density and almost equal distributions of the spin densities on nitrogen and oxygen in phenyl nitronylnitroxide, in accord with experiment. The spin populations on the benzene ring in phenyl nitronylnitroxides by the APUHF and UKS B-LYP/6-31G* methods were similar to the experimental values.

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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