A theoretical analysis of the temperature dependence of the E.P.R. spectrum ofbis(trifluoromethyl) nitroxide
- 1 November 1970
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 19 (5) , 621-624
- https://doi.org/10.1080/00268977000101651
Abstract
Self-consistent field calculations using the INDO approximation have been performed for many trial geometries of bis(trifluoromethyl) nitroxide. It has been found that the structure of minimum energy is non-planar at the nitrogen atom with a very low barrier to inversion. It is concluded that an increased amplitude of vibration of the molecule away from planarity with increased temperature is the only appropriate way to account for the temperature dependence of the E.S.R. spectrum of the radical.Keywords
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