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

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

doi:10.1021/jp073076r

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

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

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40 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 language	English (US)
Pages (from-to)	5523-5527
Number of pages	5
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	25
DOIs	https://doi.org/10.1021/jp073076r
State	Published - Jun 28 2007
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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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.",

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AU - Ali, Md Ehesan

AU - Roy, Abhishek Singha

AU - Datta, Sambhu N.

PY - 2007/6/28

Y1 - 2007/6/28

N2 - 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.

AB - 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.

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

Abstract

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