Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands
In this work we present a computational analysis of a new family of magnetic Co(II) single-ion complexes with large magnetic anisotropy based on icosahedral and octahedral carborane ligands. In particular, we extend our previous computational work on mononuclear Co(II) complexes with 1,2-(HS) 2 -1,2...
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American Chemical Society
2019
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| LEADER | 15017caa a22011177a 4500 | ||
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| 001 | PAPER-25673 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250724111141.0 | ||
| 008 | 190410s2019 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85062006723 | |
| 030 | |a INOCA | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Onia, O.B. | |
| 245 | 1 | 0 | |a Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands |
| 260 | |b American Chemical Society |c 2019 | ||
| 270 | 1 | 0 | |m Peralta, J.E.; Department of Physics, Central Michigan UniversityUnited States; email: juan.peralta@cmich.edu |
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a In this work we present a computational analysis of a new family of magnetic Co(II) single-ion complexes with large magnetic anisotropy based on icosahedral and octahedral carborane ligands. In particular, we extend our previous computational work on mononuclear Co(II) complexes with 1,2-(HS) 2 -1,2-C 2 B 10 H 10 and 9,12-(HS) 2 -1,2-C 2 B 10 H 10 icosahedral o-carborane ligands to a larger set of complexes where the Co(II) ion is doubly chelated by those ligands and by other two positional isomers belonging to the 1,2-dicarba-closo-dodecaborane family. We also describe Co(II) complexes with octahedral ligands derived from 1,2-dicarba-closo-hexaborane and study the effects of replacing a thiol group by a hydroxy group in both polyhedral geometries, as well as the influence of the position of the carbon atoms. On analysis of the results for a total of 20 complexes, our results show that carborane-based Co(II) single-ion compounds present a distorted-tetrahedral geometry, high-spin ground states, and high values for the magnetic anisotropy parameters. We point out which of these would be suitable candidates to be synthesized and used as molecular magnets. © 2019 American Chemical Society. |l eng | |
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires | ||
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: U.S. Department of Energy, DE-SC0005027 | ||
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires, 201-0381 | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, UBACYT 20020150100157BA | ||
| 536 | |a Detalles de la financiación: †Instituto de Investigaciones Fisicoquímicas Teoricaś y Aplicadas, Universidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Tećnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900 La Plata, Argentina ‡Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina §Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Tećnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina ∥Departamento de Ciencias Exactas, Ciclo Baś ico Comun,́ Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina ⊥Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain #Instituto de Química Física “Rocasolano”, Consejo Superior de Investigaciones Científicas, 28006 Madrid, Spain ∇Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, United States | ||
| 536 | |a Detalles de la financiación: This work has been financially supported by the grants PCB No. 2013-1401PCB, PIP No. 11220130100377CO, and 11220130100311CO (Consejo Nacional de Investigaciones Cientı́ficas y Técnicas, Argentina), UBACYT 20020150100157BA (Universidad de Buenos Aires, Argentina), PICT No. 201-0381 (Agencia Nacional de Promocioń Cientıfí ca y Tecnologica,́ Argentina). J.E.P. acknowledges support from the Office of Basic Energy Sciences, U.S. Department of Energy, DE-SC0005027. | ||
| 593 | |a Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, La Plata, 1900, Argentina | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina | ||
| 593 | |a Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Buenos Aires, 1428, Argentina | ||
| 593 | |a Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina | ||
| 593 | |a Departamento de Química Física, Facultad de Ciencia y Tecnologiá, Universidad Del País Vasco, Apdo. 644, Bilbao, E-48080, Spain | ||
| 593 | |a Instituto de Química Física Rocasolano, Consejo Superior de Investigaciones Científicas, Madrid, 28006, Spain | ||
| 593 | |a Department of Physics, Central Michigan University, Mount Pleasant, MI 48859, United States | ||
| 700 | 1 | |a Alcoba, D.R. | |
| 700 | 1 | |a Massaccesi, G.E. | |
| 700 | 1 | |a Torre, A. | |
| 700 | 1 | |a Lain, L. | |
| 700 | 1 | |a Melo, Juan Ignacio | |
| 700 | 1 | |a Oliva-Enrich, J.M. | |
| 700 | 1 | |a Peralta, J.E. | |
| 773 | 0 | |d American Chemical Society, 2019 |g v. 58 |h pp. 2550-2557 |k n. 4 |p Inorg. Chem. |x 00201669 |w (AR-BaUEN)CENRE-60 |t Inorganic Chemistry | |
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