Magnetic and Thermodynamic Computations for Supramolecular Assemblies between a Cr(III) and Fe(III) Single-Ion Magnet and an Fe(II) Spin-Crossover Complex

被引：0

作者：

Albavera-Mata, Angel ^{[1
,2
]}

Liu, Shuanglong ^{[1
,3
]}

Cheng, Hai-Ping ^{[1
,3
]}

Hennig, Richard G. ^{[1
,2
]}

Trickey, S. B. ^{[1
,4
,5
]}

机构：

[1] Univ Florida, Ctr Mol Magnet Quantum Mat, Gainesville, FL 32611 USA

[2] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA

[3] Northeastern Univ, Dept Phys, Boston, MA 02115 USA

[4] Univ Florida, Dept Phys, Gainesville, FL 32611 USA

[5] Univ Florida, Dept Chem, Gainesville, FL 32611 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 128卷 / 50期

关键词：

MOLECULE-MAGNET; BASIS-SETS; COORDINATION POLYMER; DENSITY-MATRIX; SPACE; VALENCE; DECOHERENCE; EXCHANGE; BEHAVIOR; MEMORY;

D O I：

10.1021/acs.jpca.4c06723

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Experimental results on two supramolecular complexes in which a CrIII or FeIII d-orbital single-ion magnet center is embedded between a pair of FeII spin-crossover moieties make those two complexes interesting as possible candidates for use in quantum information technologies. We report detailed computational results for their structure and electronic properties and use the resulting data to parametrize a spin Hamiltonian that facilitates comparison with experimental results and their interpretation. Consistent with experimental results on decoherence in [Fe(ox)3]@[Fe2L3]+, we find it to be easy-plane type while the [Cr(ox)3]@[Fe2L3]+ system is easy-axis type.

引用

页码：10929 / 10935

页数：7

共 48 条

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