Hetero triply-bridged dinuclear copper(ii) compounds with ferromagnetic coupling: a challenge for current density functionals

文献情報

出版日 2012-12-04

DOI 10.1039/C2CP43839A

インパクトファクター 3.676

著者

Chaveng Pakawatchai, Ilpo Mutikainen, Ramon Costa, Ibério de P. R. Moreira, Sujittra Youngme, Francesc Illas

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要旨

Seven new hetero triply-bridged dinuclear Cu(II) compounds have been synthesized and characterized corresponding to a series with general formula [Cu2(L)2(μ-OH)(μ-OH2)(μ-O2CR)]X2 (where L = bpy = 2,2′-bipyridine, 4,4′-dmbpy = 4,4′-dimethyl-2,2′-bipyridine and 5,5′-dmbpy = 5,5′-dimethyl-2,2′-bipyridine; R = H for formate, CH3 for acetate, CH2CH3 for propionate and C(CH3)3 for trimethylacetate and X = CF3SO3− and ClO4−). All compounds exhibit ferromagnetic behavior with the experimental J values derived from magnetic susceptibility measurements being in the 73–104 cm−1 range. The overall qualitative behavior is reproduced by state of the art density functional theory based methods. However, none of the functionals is able to reproduce the fine details along the series which constitutes an excellent benchmark for future developments.

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.

Hetero triply-bridged dinuclear copper(ii) compounds with ferromagnetic coupling: a challenge for current density functionals

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