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Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4)

[Image: see text] This paper attempts to shed light on the origin of the magnetic behavior specific to trigonal bi- and pyramidal 3d(8) mono- and polynuclear nanomagnets. The focus lies on entirely unraveling the system’s intrinsic microscopic mechanisms and fundamental quantum mechanical relations...

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Autores principales: Georgiev, Miroslav, Chamati, Hassan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413474/
https://www.ncbi.nlm.nih.gov/pubmed/37576657
http://dx.doi.org/10.1021/acsomega.3c03208
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author Georgiev, Miroslav
Chamati, Hassan
author_facet Georgiev, Miroslav
Chamati, Hassan
author_sort Georgiev, Miroslav
collection PubMed
description [Image: see text] This paper attempts to shed light on the origin of the magnetic behavior specific to trigonal bi- and pyramidal 3d(8) mono- and polynuclear nanomagnets. The focus lies on entirely unraveling the system’s intrinsic microscopic mechanisms and fundamental quantum mechanical relations governing the underlying electron dynamics. To this end, we develop a self-consistent approach to characterize, in great detail, all electron correlations and the ensuing fine structure of the energy spectra of a broad class of 3d(8) systems. The mathematical framework is based on the multiconfigurational self-consistent field method and is devised to account for prospective quantum mechanical constraints that may confine the electron orbital dynamics while preserving the properties of all measurable quantities. We successfully characterize the experimentally observed magnetic anisotropy properties of a slightly distorted trigonal bipyramidal Ni(2+) coordination complex, demonstrating that such compounds do not exhibit intrinsic huge zero-field splitting and inherent giant magnetic anisotropy. We reproduce qualitatively and quantitatively the behavior of the low-field magnetic susceptibility, magnetization, low-, and high-field electron paramagnetic resonance spectroscopy measurements and provide an in-depth analysis of the obtained results.
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spelling pubmed-104134742023-08-11 Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4) Georgiev, Miroslav Chamati, Hassan ACS Omega [Image: see text] This paper attempts to shed light on the origin of the magnetic behavior specific to trigonal bi- and pyramidal 3d(8) mono- and polynuclear nanomagnets. The focus lies on entirely unraveling the system’s intrinsic microscopic mechanisms and fundamental quantum mechanical relations governing the underlying electron dynamics. To this end, we develop a self-consistent approach to characterize, in great detail, all electron correlations and the ensuing fine structure of the energy spectra of a broad class of 3d(8) systems. The mathematical framework is based on the multiconfigurational self-consistent field method and is devised to account for prospective quantum mechanical constraints that may confine the electron orbital dynamics while preserving the properties of all measurable quantities. We successfully characterize the experimentally observed magnetic anisotropy properties of a slightly distorted trigonal bipyramidal Ni(2+) coordination complex, demonstrating that such compounds do not exhibit intrinsic huge zero-field splitting and inherent giant magnetic anisotropy. We reproduce qualitatively and quantitatively the behavior of the low-field magnetic susceptibility, magnetization, low-, and high-field electron paramagnetic resonance spectroscopy measurements and provide an in-depth analysis of the obtained results. American Chemical Society 2023-07-21 /pmc/articles/PMC10413474/ /pubmed/37576657 http://dx.doi.org/10.1021/acsomega.3c03208 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Georgiev, Miroslav
Chamati, Hassan
Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4)
title Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4)
title_full Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4)
title_fullStr Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4)
title_full_unstemmed Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4)
title_short Magnetic Behavior of Trigonal (Bi-)pyramidal 3d(8) Mononuclear Nanomagnets: The Case of [Ni(MDABCO)(2)Cl(3)]ClO(4)
title_sort magnetic behavior of trigonal (bi-)pyramidal 3d(8) mononuclear nanomagnets: the case of [ni(mdabco)(2)cl(3)]clo(4)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413474/
https://www.ncbi.nlm.nih.gov/pubmed/37576657
http://dx.doi.org/10.1021/acsomega.3c03208
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