TY - JOUR
T1 - Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands
AU - Onia, Ofelia B.
AU - Alcoba, Diego R.
AU - Massaccesi, Gustavo E.
AU - Torre, Alicia
AU - Lain, Luis
AU - Melo, Juan I.
AU - Oliva-Enrich, Josep M.
AU - Peralta, Juan E.
N1 - Funding Information:
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.
Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/2/18
Y1 - 2019/2/18
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85062006723&partnerID=8YFLogxK
U2 - 10.1021/acs.inorgchem.8b03156
DO - 10.1021/acs.inorgchem.8b03156
M3 - Article
C2 - 30694654
AN - SCOPUS:85062006723
SN - 0020-1669
VL - 58
SP - 2550
EP - 2557
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 4
ER -