Electronic structure studies of diradicals derived from closo-carboranes

Electronic structure computations have been performed on diradical systems composed of two carborane radicals CB11H12 . connected through acetylene, ethylene and ethane bridge units, leading, respectively, to a linear and two trans structures. Each cage possesses one unpaired electron and the total...

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Detalles Bibliográficos
Publicado: 2013
Materias:
Carboranes
Heisenberg coupling constants
Heisenberg spin hamiltonian
Spin population
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v132_n3_p1_Oliva
http://hdl.handle.net/20.500.12110/paper_1432881X_v132_n3_p1_Oliva
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v132_n3_p1_Oliva
record_format dspace
spelling paper:paper_1432881X_v132_n3_p1_Oliva2023-06-08T16:14:15Z Electronic structure studies of diradicals derived from closo-carboranes Carboranes Heisenberg coupling constants Heisenberg spin hamiltonian Spin population Electronic structure computations have been performed on diradical systems composed of two carborane radicals CB11H12 . connected through acetylene, ethylene and ethane bridge units, leading, respectively, to a linear and two trans structures. Each cage possesses one unpaired electron and the total system can thus be coupled to a singlet or a triplet state. Numerical determinations using the spin-projected method with a hybrid B3LYP functional show that these compounds have singlet ground states with low singlet-triplet energy gaps of 0.004 eV (acetylene bridge), 0.080 eV (ethylene bridge) and 0.0005 eV (ethane bridge). Spin population analyses point out a left/right localized spin distribution in the spin-projected wave function. The possibility of mapping these results onto a Heisenberg spin Hamiltonian is considered, in order to predict low-lying excited states in extended carborane chains. © Springer-Verlag Berlin Heidelberg 2013. 2013 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v132_n3_p1_Oliva http://hdl.handle.net/20.500.12110/paper_1432881X_v132_n3_p1_Oliva
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Carboranes
Heisenberg coupling constants
Heisenberg spin hamiltonian
Spin population
spellingShingle Carboranes
Heisenberg coupling constants
Heisenberg spin hamiltonian
Spin population
Electronic structure studies of diradicals derived from closo-carboranes
topic_facet Carboranes
Heisenberg coupling constants
Heisenberg spin hamiltonian
Spin population
description Electronic structure computations have been performed on diradical systems composed of two carborane radicals CB11H12 . connected through acetylene, ethylene and ethane bridge units, leading, respectively, to a linear and two trans structures. Each cage possesses one unpaired electron and the total system can thus be coupled to a singlet or a triplet state. Numerical determinations using the spin-projected method with a hybrid B3LYP functional show that these compounds have singlet ground states with low singlet-triplet energy gaps of 0.004 eV (acetylene bridge), 0.080 eV (ethylene bridge) and 0.0005 eV (ethane bridge). Spin population analyses point out a left/right localized spin distribution in the spin-projected wave function. The possibility of mapping these results onto a Heisenberg spin Hamiltonian is considered, in order to predict low-lying excited states in extended carborane chains. © Springer-Verlag Berlin Heidelberg 2013.
title Electronic structure studies of diradicals derived from closo-carboranes
title_short Electronic structure studies of diradicals derived from closo-carboranes
title_full Electronic structure studies of diradicals derived from closo-carboranes
title_fullStr Electronic structure studies of diradicals derived from closo-carboranes
title_full_unstemmed Electronic structure studies of diradicals derived from closo-carboranes
title_sort electronic structure studies of diradicals derived from closo-carboranes
publishDate 2013
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v132_n3_p1_Oliva
http://hdl.handle.net/20.500.12110/paper_1432881X_v132_n3_p1_Oliva
_version_ 1768546131174752256

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