Zero‐field Slow Magnetic Relaxation Behavior of Dy2 in a Series of Dinuclear {Ln2} (Ln=Dy, Tb, Gd and Er) Complexes: A Combined Experimental and Theoretical Study

A series of dinuclear lanthanide(III) complexes having general formulae [Ln2L2(thd)4] ⋅ 2CH3CN {Ln=DyIII(1), TbIII(2), GdIII(3), ErIII(4)} were successfully synthesized using Schiff base (E)‐2‐((pyridin‐2‐ylmethylene)amino)phenol (LH) and co‐ligand 2,2,6,6‐Tetramethyl‐3,5‐heptanedione (Hthd). The si...

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Veröffentlicht in:European journal of inorganic chemistry 2022-02, Vol.2022 (5), p.n/a
Hauptverfasser: Roy, Soumalya, Shukla, Pooja, Prakash Sahu, Prem, Sun, Yu‐Chen, Ahmed, Naushad, Chandra Sahoo, Subash, Wang, Xin‐Yi, Kumar Singh, Saurabh, Das, Sourav
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container_title European journal of inorganic chemistry
container_volume 2022
creator Roy, Soumalya
Shukla, Pooja
Prakash Sahu, Prem
Sun, Yu‐Chen
Ahmed, Naushad
Chandra Sahoo, Subash
Wang, Xin‐Yi
Kumar Singh, Saurabh
Das, Sourav
description A series of dinuclear lanthanide(III) complexes having general formulae [Ln2L2(thd)4] ⋅ 2CH3CN {Ln=DyIII(1), TbIII(2), GdIII(3), ErIII(4)} were successfully synthesized using Schiff base (E)‐2‐((pyridin‐2‐ylmethylene)amino)phenol (LH) and co‐ligand 2,2,6,6‐Tetramethyl‐3,5‐heptanedione (Hthd). The single crystal XRD data shows that complexes possess a dinuclear planar [Ln2(μ2‐O)2]4+ core where phenolate oxygen atoms act as bridges between the two LnIII ions, and that the coordination sphere of LnIII with eight coordination has distorted trigonal dodecahedron geometry. The magnetic analysis shows complex 1 is a single molecule magnet having a zero‐field effective energy barrier (Ueff) of 54.02 K and relaxation time of τo=4.45×10−6 s. Field‐induced SMM behavior has been observed for 4 with an effective energy barrier of 26.9 K and τ0=2.4×10−9 s. CASSCF+RASSI‐SO calculations on 1, 2 and 4 provide deep insight regarding the electronic structure and single‐ion anisotropy of lanthanide ions. Further, using state‐of‐the‐art ab initio calculations, the nature of magnetic anisotropy and magnetic exchange interaction between the LnIII centers is analyzed to shed light on the magnetic dynamics of all the complexes 1–4. A series of dinuclear lanthanide clusters have been successfully synthesized and structurally characterized. Magnetic measurements reveal SMM behaviour for Dy analogue (1) with Ueff and τo of 54.02 K and 4.45×10−6 s, respectively. Ab initio calculations analyze the nature of magnetic anisotropy and magnetic exchange interaction between the LnIII centers.
doi_str_mv 10.1002/ejic.202100983
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The single crystal XRD data shows that complexes possess a dinuclear planar [Ln2(μ2‐O)2]4+ core where phenolate oxygen atoms act as bridges between the two LnIII ions, and that the coordination sphere of LnIII with eight coordination has distorted trigonal dodecahedron geometry. The magnetic analysis shows complex 1 is a single molecule magnet having a zero‐field effective energy barrier (Ueff) of 54.02 K and relaxation time of τo=4.45×10−6 s. Field‐induced SMM behavior has been observed for 4 with an effective energy barrier of 26.9 K and τ0=2.4×10−9 s. CASSCF+RASSI‐SO calculations on 1, 2 and 4 provide deep insight regarding the electronic structure and single‐ion anisotropy of lanthanide ions. Further, using state‐of‐the‐art ab initio calculations, the nature of magnetic anisotropy and magnetic exchange interaction between the LnIII centers is analyzed to shed light on the magnetic dynamics of all the complexes 1–4. A series of dinuclear lanthanide clusters have been successfully synthesized and structurally characterized. Magnetic measurements reveal SMM behaviour for Dy analogue (1) with Ueff and τo of 54.02 K and 4.45×10−6 s, respectively. 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The single crystal XRD data shows that complexes possess a dinuclear planar [Ln2(μ2‐O)2]4+ core where phenolate oxygen atoms act as bridges between the two LnIII ions, and that the coordination sphere of LnIII with eight coordination has distorted trigonal dodecahedron geometry. The magnetic analysis shows complex 1 is a single molecule magnet having a zero‐field effective energy barrier (Ueff) of 54.02 K and relaxation time of τo=4.45×10−6 s. Field‐induced SMM behavior has been observed for 4 with an effective energy barrier of 26.9 K and τ0=2.4×10−9 s. CASSCF+RASSI‐SO calculations on 1, 2 and 4 provide deep insight regarding the electronic structure and single‐ion anisotropy of lanthanide ions. Further, using state‐of‐the‐art ab initio calculations, the nature of magnetic anisotropy and magnetic exchange interaction between the LnIII centers is analyzed to shed light on the magnetic dynamics of all the complexes 1–4. A series of dinuclear lanthanide clusters have been successfully synthesized and structurally characterized. Magnetic measurements reveal SMM behaviour for Dy analogue (1) with Ueff and τo of 54.02 K and 4.45×10−6 s, respectively. 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The single crystal XRD data shows that complexes possess a dinuclear planar [Ln2(μ2‐O)2]4+ core where phenolate oxygen atoms act as bridges between the two LnIII ions, and that the coordination sphere of LnIII with eight coordination has distorted trigonal dodecahedron geometry. The magnetic analysis shows complex 1 is a single molecule magnet having a zero‐field effective energy barrier (Ueff) of 54.02 K and relaxation time of τo=4.45×10−6 s. Field‐induced SMM behavior has been observed for 4 with an effective energy barrier of 26.9 K and τ0=2.4×10−9 s. CASSCF+RASSI‐SO calculations on 1, 2 and 4 provide deep insight regarding the electronic structure and single‐ion anisotropy of lanthanide ions. Further, using state‐of‐the‐art ab initio calculations, the nature of magnetic anisotropy and magnetic exchange interaction between the LnIII centers is analyzed to shed light on the magnetic dynamics of all the complexes 1–4. A series of dinuclear lanthanide clusters have been successfully synthesized and structurally characterized. Magnetic measurements reveal SMM behaviour for Dy analogue (1) with Ueff and τo of 54.02 K and 4.45×10−6 s, respectively. Ab initio calculations analyze the nature of magnetic anisotropy and magnetic exchange interaction between the LnIII centers.</abstract><cop>Weinheim</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/ejic.202100983</doi><tpages>13</tpages><orcidid>https://orcid.org/0000-0002-9256-1862</orcidid><orcidid>https://orcid.org/0000-0001-8622-0239</orcidid><orcidid>https://orcid.org/0000-0002-3346-5598</orcidid><orcidid>https://orcid.org/0000-0001-9488-8036</orcidid><orcidid>https://orcid.org/0000-0001-8791-6297</orcidid><orcidid>https://orcid.org/0000-0002-8645-2483</orcidid><orcidid>https://orcid.org/0000-0002-2671-3581</orcidid><orcidid>https://orcid.org/0000-0002-1406-6911</orcidid></addata></record>
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subjects Ab initio calculations
Coordination
Crystals
Dinuclear lanthanide complex
Electronic structure
Erbium
Gadolinium
Imines
Inorganic chemistry
Magnetic anisotropy
Magnetic induction
Magnetic properties
Magnetic relaxation
Mathematical analysis
Oxygen atoms
Relaxation time
Schiff base ligand
Single crystals
SMM
title Zero‐field Slow Magnetic Relaxation Behavior of Dy2 in a Series of Dinuclear {Ln2} (Ln=Dy, Tb, Gd and Er) Complexes: A Combined Experimental and Theoretical Study
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