Estudio teorico-computacional sobre magnetos organicos

The design and synthesis of molecular magnets are subjects of increasing interest A lot of potential applications may be awaited in the future for such molecular and organic compounds. Most organic molecules are magnetically inactive, they have closed shell electronic structure and singlet ground st...

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Autores principales: Soriano, M.R., Tsobnang, F., Le Méhauté, A., Wimmer, E.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_03650375_v84_n3_p215_Soriano
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_03650375_v84_n3_p215_Soriano2023-10-03T15:27:47Z Estudio teorico-computacional sobre magnetos organicos Soriano, M.R. Tsobnang, F. Le Méhauté, A. Wimmer, E. The design and synthesis of molecular magnets are subjects of increasing interest A lot of potential applications may be awaited in the future for such molecular and organic compounds. Most organic molecules are magnetically inactive, they have closed shell electronic structure and singlet ground state. But the fact that there are some organic molecules that have open shell structure which present higher spin ground states opens a way on the study to establish unprecedent magnetic properties in these materials. We have already [1] reported a new class of molecular magnets based on aminonaphthalene-sulfonic acid and aniline In this work we present calculations made on some organic structures which exhibit ferromagnetic coupling. The calculations were performed with a local spin density functional approach (L.S.D.A.) which is now well established as a reliable tool for the calculation of structural, energetic, and vibrational properties of organic molecules [2]. Theoretical and computational methods on atomistic level nowadays have an evident importance in the challenge of developping new materials. Our work is one of the first where the high-spin/low-spin energy splitting has been quantitatively estimated. Fil:Soriano, M.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_03650375_v84_n3_p215_Soriano
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The design and synthesis of molecular magnets are subjects of increasing interest A lot of potential applications may be awaited in the future for such molecular and organic compounds. Most organic molecules are magnetically inactive, they have closed shell electronic structure and singlet ground state. But the fact that there are some organic molecules that have open shell structure which present higher spin ground states opens a way on the study to establish unprecedent magnetic properties in these materials. We have already [1] reported a new class of molecular magnets based on aminonaphthalene-sulfonic acid and aniline In this work we present calculations made on some organic structures which exhibit ferromagnetic coupling. The calculations were performed with a local spin density functional approach (L.S.D.A.) which is now well established as a reliable tool for the calculation of structural, energetic, and vibrational properties of organic molecules [2]. Theoretical and computational methods on atomistic level nowadays have an evident importance in the challenge of developping new materials. Our work is one of the first where the high-spin/low-spin energy splitting has been quantitatively estimated.
format JOUR
author Soriano, M.R.
Tsobnang, F.
Le Méhauté, A.
Wimmer, E.
spellingShingle Soriano, M.R.
Tsobnang, F.
Le Méhauté, A.
Wimmer, E.
Estudio teorico-computacional sobre magnetos organicos
author_facet Soriano, M.R.
Tsobnang, F.
Le Méhauté, A.
Wimmer, E.
author_sort Soriano, M.R.
title Estudio teorico-computacional sobre magnetos organicos
title_short Estudio teorico-computacional sobre magnetos organicos
title_full Estudio teorico-computacional sobre magnetos organicos
title_fullStr Estudio teorico-computacional sobre magnetos organicos
title_full_unstemmed Estudio teorico-computacional sobre magnetos organicos
title_sort estudio teorico-computacional sobre magnetos organicos
url http://hdl.handle.net/20.500.12110/paper_03650375_v84_n3_p215_Soriano
work_keys_str_mv AT sorianomr estudioteoricocomputacionalsobremagnetosorganicos
AT tsobnangf estudioteoricocomputacionalsobremagnetosorganicos
AT lemehautea estudioteoricocomputacionalsobremagnetosorganicos
AT wimmere estudioteoricocomputacionalsobremagnetosorganicos
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