Abstract
We have investigated the magnetic properties of four recently synthesized stable TMM-type nitroxide diradicals. Four new diradicals are proposed by tailoring one of the species in such a way that both conjugation and planarity increase. As a remarkable consequence, the intramolecular ferromagnetic exchange interaction was found to be quite high in the proposed radicals. The calculated coupling constants were in the range of + 102 to +140 cm-1. The MO and spin density analysis are provided to interpret the exchange interactions. We observed the existence of intramolecular π-π-interactions for the species 2. This slightly increased the J value by shortening the length of the spacer between the two spin sources.
Original language | English (US) |
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Pages (from-to) | 5523-5527 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry A |
Volume | 111 |
Issue number | 25 |
DOIs | |
State | Published - Jun 28 2007 |
Externally published | Yes |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry