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Quantum-chemical investigation of spatial and electronic structure of verdazyl and its derivatives

✍ Scribed by L. N. Markovsky; O. M. Polumbrik; A. M. Nesterenko

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
251 KB
Volume
16
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The unrestricted HF method in the INDO approximation with optimized geometry was used to describe the electronic structure of the hetero‐ring of verdazyl and the derivatives of the latter. The results obtained are in good agreement with the experimental EPR spectra of triphenylverdazyl radical and its dipole moment. These data may be a basis for understanding and predicting the chemical properties and reactivity of verdazyl and its derivatives.

πŸ“œ SIMILAR VOLUMES

Esr spectra and electronic structure of
Esr spectra and electronic structure of free verdazyl and tetrazolinyl radicals
✍ L.S. Degtyarev; A.A. Stetsenko; Yu.I. Gorlov πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 312 KB

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