Toward (car)borane-based molecular magnets

被引：0

作者：

Josep M. Oliva

Diego R. Alcoba

Ofelia B. Oña

Alicia Torre

Luis Lain

Josef Michl

机构：

[1] Consejo Superior de Investigaciones Científicas,Instituto de Química

[2] Universidad de Buenos Aires,Física “Rocasolano”

[3] Consejo Nacional de Investigaciones Cientícas y Técnicas,Departamento de Física, Facultad de Ciencias Exactas y Naturales

[4] Ciudad Universitaria,Instituto de Física de Buenos Aires

[5] Universidad Nacional de La Plata,Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas

[6] CCT La Plata,Departamento de Química Física, Facultad de Ciencia y Tecnología

[7] Consejo Nacional de Investigaciones Científicas y Técnicas,Institute of Organic Chemistry and Biochemistry

[8] Universidad del País Vasco,undefined

[9] Academy of Sciences of the Czech Republic,undefined

来源：

Theoretical Chemistry Accounts | 2015年 / 134卷

关键词：

Carboranes; Spin population; Heisenberg spin Hamiltonian; Heisenberg coupling constants;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

In a previous work, we reported the electronic structure of dimer diradicals composed of two S = ½ closo-carborane CB11H12· structural units (Theor. Chem. Acc. (2013) 132: 1329). That work has been extended here in order to describe a linear dimer, a linear and a cyclical trimer, and a tetrahedral structure of these units connected by means of a –CH2– bridge. A mapping of the resulting spin states onto a Heisenberg spin Hamiltonian is proposed for these new chains providing the evaluation of spin-exchange coupling constants.

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