On the identification of N3or N32-radicals in irradiated azides by electron spin resonance spectroscopy andab initiocalculations
- 1 July 1973
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 26 (1) , 75-80
- https://doi.org/10.1080/00268977300101381
Abstract
On the basis of an INDO calculation, a radical containing three nitrogen atoms formed in irradiated barium azide has recently been identified as N3·, rather than N3 2- as originally proposed. We suggest that it is unsafe to argue purely on the basis of calculated isotropic coupling constants, and show, by comparing the experimental tensor components with those calculated by an ab initio M.O. procedure for N3 and N3 2-, that the N3 2- formulation is far superior.Keywords
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