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

被引：40

作者：

Ali, Md. Ehesan ^{[1
]}

Roy, Abhishek Singha ^{[1
]}

Datta, Sambhu N. ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Bombay 4000076, Maharashtra, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 25期

关键词：

D O I：

10.1021/jp073076r

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 pi-pi-interactions for the species 2. This slightly increased the J value by shortening the length of the spacer between the two spin sources.

引用

页码：5523 / 5527

页数：5

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