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Esr spectra and electronic structure of free verdazyl and tetrazolinyl radicals

✍ Scribed by L.S. Degtyarev; A.A. Stetsenko; Yu.I. Gorlov

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
312 KB
Volume
69
Category
Article
ISSN
0009-2614

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✦ Synopsis

The UHF INDO method has been used for the optunlzatlon of three conformatlons of the heterocychc rmg of 2.4,6trlphenylverdazyl (I) and 2,3,5-triphenyltctrazohnyl (II) radvxls. A mechanism has been suggested for the redistribution of spm density withm the hcterocychc rmgs of radicals I and II caused by the mwng of the 7_pz and 2s orbitals of atom Nz the effectwncss of ahlch IS dependent on the angle bet\reen the phne of the N2C3Na fragment and that of the four nitrogen atoms for hrrcrocychc rmg 1. and on the space locatlon of the N2--Ph fragment for heterocychc rmg II This mechanism makes It possible to explam the equwalcnce of all the mtrogen atoms m the ESR spectrum of radxal 1 as well as the dependence of the mtrogen hyperfine sphttmg constants on the nature of substltuents m the k-phcnyl rmgs of radicals I and I!.

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