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      Slow magnetic relaxation in a novel carboxylate/oxalate/hydroxyl bridged dysprosium layer†

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          Abstract

          2D dysprosium complex exhibiting slow magnetic relaxation originating from the strong Ising anisotropy of single Dy 3+ ions has been reported.

          Abstract

          A new 2D dysprosium layer compound has been successfully synthesized from reaction with 2-(3-pyridyl) pyrimidine-4-carboxylic acid (H3-py-4-pmc), in which the Dy 3+ ions reside in square antiprismatic coordination environments and are connected by carboxylate/oxalate/hydroxyl bridges. Magnetic studies reveal ferromagnetic interactions between Dy 3+ ions, slow magnetic relaxation with an effective energy barrier U eff of 186 K under zero dc field and pronounced hysteresis loops at low temperatures. Further dilution magnetic study suggests that the slow magnetic relaxation originates from the single-ion magnetic behavior of Dy 3+ ion and that magnetic coupling suppresses the quantum tunneling of magnetization at low temperature. In addition, theoretical calculation indicates strong Ising anisotropy of the Dy 3+ ion that is due to the strong interaction between Dy 3+ ions and hydroxyl groups.

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          Lanthanide double-decker complexes functioning as magnets at the single-molecular level.

          Double-decker phthalocyanine complexes with Tb3+ or Dy3+ showed slow magnetization relaxation as a single-molecular property. The temperature ranges in which the behavior was observed were far higher than that of the transition-metal-cluster single-molecule magnets (SMMs). The significant temperature rise results from a mechanism in the relaxation process different from that in the transition-metal-cluster SMMs. The effective energy barrier for reversal of the magnetic moment is determined by the ligand field around a lanthanide ion, which gives the lowest degenerate substate a large |Jz| value and large energy separations from the rest of the substates in the ground-state multiplets.
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            MOLCAS 7: the next generation.

            Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas-Kroll-Hess transformation for one-component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so-called picture-change-free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. Copyright 2009 Wiley Periodicals, Inc.
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              Angew. Chem., Int. Ed.

                Author and article information

                Journal
                Chem Sci
                Chem Sci
                Chemical Science
                Royal Society of Chemistry
                2041-6520
                2041-6539
                1 May 2015
                17 March 2015
                : 6
                : 5
                : 3095-3101
                Affiliations
                [a ] Department of Chemistry and Beijing Key Laboratory of Energy Conversion and Storage Materials , Beijing Normal University , Beijing 100875 , P. R. China . Email: haolingsun@ 123456bnu.edu.cn
                [b ] Jiangsu Key Laboratory for NSLSCS , School of Physical Science and Technology , Nanjing Normal University , Nanjing 210023 , P. R. China . Email: zhangyiquan@ 123456njnu.edu.cn
                [c ] Beijing National Laboratory for Molecular Sciences , State Key Laboratory of Rare Earth Materials Chemistry and Applications , College of Chemistry and Molecular Engineering , Peking University , Beijing 100871 , China . Email: gaosong@ 123456pku.edu.cn
                Author notes

                ‡These authors contributed equally.

                Article
                c5sc00491h
                10.1039/c5sc00491h
                5490050
                28706683
                e34e624a-a058-4223-b96e-35e24e2cc480
                This journal is © The Royal Society of Chemistry 2015

                This is an Open Access article distributed under the terms of the Creative Commons Attribution 3.0 Unported License ( http://creativecommons.org/licenses/by/3.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

                History
                : 9 February 2015
                : 17 March 2015
                Categories
                Chemistry

                Notes

                †Electronic supplementary information (ESI) available. CCDC 1048230 and 1048231. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc00491h


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