Zero‐field Slow Magnetic Relaxation Behavior of Dy 2 in a Series of Dinuclear {Ln 2 } (Ln=Dy, Tb, Gd and Er) Complexes: A Combined Experimental and Theoretical Study

Roy, Soumalya and Shukla, Pooja and Singh, Saurabh Kumar and et al, . (2022) Zero‐field Slow Magnetic Relaxation Behavior of Dy 2 in a Series of Dinuclear {Ln 2 } (Ln=Dy, Tb, Gd and Er) Complexes: A Combined Experimental and Theoretical Study. European Journal of Inorganic Chemistry, 2022 (5). ISSN 1434-1948

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Abstract

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. © 2021 Wiley-VCH GmbH

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IITH Creators:

IITH Creators	ORCiD
Singh, Saurabh Kumar	UNSPECIFIED

Item Type:

Article

Additional Information:

SD and PS acknowledge the financial support from SERB‐DST Early Career Research Award (ECR) with Project Number ECR/2016/001746. PS acknowledge the Council of Scientific and Industrial Research (CSIR), India, for the Senior Research Fellowship File No. 09/1274(11299)/2021‐EMR−I. NA acknowledge SERB‐DST India for the national postdoctoral fellowship (PDF/2020/000074). YCS and XYW acknowledge funding from National Key R&D Program of China (2018YFA0306002) and National Natural Science Foundation of China (21973039). SKS and PPS acknowledge the financial support from the SERB‐DST for the Start‐up Research Grant (SRG/2020/001323). The support and resources provided by PARAM Shivay Facility under the National Supercomputing Mission, Government of India at the Indian Institute of Technology, Varanasi, are gratefully acknowledged.

Uncontrolled Keywords:

Ab initio calculations; Dinuclear lanthanide complex; Magnetic anisotropy; Schiff base ligand; SMM

Subjects:

Chemistry
Chemical Engineering

Divisions:

Department of Chemistry

Depositing User:

. LibTrainee 2021

Date Deposited:

13 Jul 2022 12:23

Last Modified:

13 Jul 2022 12:23