Heavy ligand atom induced large magnetic anisotropy in Mn(ii) complexes

文献情報

出版日 2017-06-05

DOI 10.1039/C7CP02957H

インパクトファクター 3.676

著者

Sabyasachi Roy Chowdhury, Sabyashachi Mishra

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要旨

In the search for single molecule magnets, metal ions are considered pivotal towards achieving large magnetic anisotropy barriers. In this context, the influence of ligands with heavy elements, showing large spin–orbit coupling, on magnetic anisotropy barriers was investigated using a series of Mn(II)-based complexes, in which the metal ion did not have any orbital contribution. The mixing of metal and ligand orbitals was achieved by explicitly correlating the metal and ligand valence electrons with CASSCF calculations. The CASSCF wave functions were further used for evaluating spin–orbit coupling and zero-field splitting parameters for these complexes. For Mn(II) complexes with heavy ligand atoms, such as Br and I, several interesting inter-state mixings occur via the spin–orbit operator, which results in large magnetic anisotropy in these Mn(II) complexes.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Heavy ligand atom induced large magnetic anisotropy in Mn(ii) complexes

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Physical Chemistry Chemical Physics

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