Toward (car)borane-based molecular magnets

被引：0
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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：
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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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