Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals

Md Ehesan Ali, Abhishek Singha Roy, Sambhu N. Datta

Research output: Contribution to journalArticle

32 Scopus citations

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 languageEnglish (US)
Pages (from-to)5523-5527
Number of pages5
JournalJournal of Physical Chemistry A
Volume111
Issue number25
DOIs
StatePublished - Jun 28 2007
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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