Artículo
Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Estudio teorico-computacional sobre magnetos organicos |
| Autor: | Soriano, M.R.; Tsobnang, F.; Le Méhauté, A.; Wimmer, E. |
| Filiación: | Institut Supérieur des Matériaux du Mans, 44 Avenue Bartholdi, 72000, Le Mans, France FCEyN, UBA, Pab II, 1428 Cap. Fed., Argentina Alcatel-Alsthom Recherche, Route de Nozay, 91460, Marcoussis, France Biosym Technologies, ECCST, Parc Club Orsay-Université, 18-20 rue J. Rostand, 91 893 Orsay Cedex, France |
| Año: | 1996 |
| Volumen: | 84 |
| Número: | 3 |
| Página de inicio: | 215 |
| Página de fin: | 220 |
| Título revista: | Anales des la Asociacion Quimica Argentina |
| ISSN: | 03650375 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v84_n3_p215_Soriano |
Referencias:
- Galaj, S., Le Méhauté, A., Tsobnang, F., Cottevieille, D., Léaustic, A., Clément, R., Cagan, V., Périchaud, A., (1995) Journal of Magnetism and Magnetic Materials, 140-144, p. 1445
- Galaj, S., Le Méhauté, A., (1991), Patent N° 91 151 82 "Copolymères à propriétés magnétiques comprenant des groupes amino aromatiques, procédés de préparation et applications de ceux-ci" 6 décembre 1991 and Brevet N° 91 557. 78 "Nouvelles polyanilines conductrices auto-dopées et leurs procédés de préparation" 7 mai; Delley, B.J., (1990) Chem. Phys., 92, p. 508. , DMol is a software product of Biosym Tech., San Diego, Calif., U.S.A
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- Soriano, M.R., Tsobnang, F., Le Méhauté, A., Wimmer, E., (1995) E-MRS, , Strasbourg may
Citas:
---------- APA ----------
Soriano, M.R., Tsobnang, F., Le Méhauté, A. & Wimmer, E. (1996) . Estudio teorico-computacional sobre magnetos organicos. Anales des la Asociacion Quimica Argentina, 84(3), 215-220.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v84_n3_p215_Soriano [ ]
---------- CHICAGO ----------
Soriano, M.R., Tsobnang, F., Le Méhauté, A., Wimmer, E. "Estudio teorico-computacional sobre magnetos organicos" . Anales des la Asociacion Quimica Argentina 84, no. 3 (1996) : 215-220.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v84_n3_p215_Soriano [ ]
---------- MLA ----------
Soriano, M.R., Tsobnang, F., Le Méhauté, A., Wimmer, E. "Estudio teorico-computacional sobre magnetos organicos" . Anales des la Asociacion Quimica Argentina, vol. 84, no. 3, 1996, pp. 215-220.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v84_n3_p215_Soriano [ ]
---------- VANCOUVER ----------
Soriano, M.R., Tsobnang, F., Le Méhauté, A., Wimmer, E. Estudio teorico-computacional sobre magnetos organicos. 1996;84(3):215-220.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v84_n3_p215_Soriano [ ]
