Quantum chemical calculations of single-molecule magnets based on mononuclear complexes of lanthanides with pyrazine-2-carboxylate and acetylacetonate

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Russian Chemical Bulletin Pub Date : 2025-10-20 DOI:10.1007/s11172-025-4748-6

N. N. Breslavskaya, E. N. Timokhina, T. Yu. Astakhova, P. N. Vasilyev, A. B. Ilyukhin, A. V. Gavrikov, N. N. Efimov

引用次数: 0

Abstract

Quantum chemical calculations performed reproduce well the experimental data on the temperature dependence of the magnetic susceptibility of mononuclear complexes [Ln(PyrCOO)(acac)₂(H₂O)₂] (Ln = Dy, Er, Yb, Eu, Gd, Tb, Ho, Tm; PyrCOOH is pyrazine-2-carboxylic acid) in a DC magnetic field. The calculated signs of zero-field splitting energy, which are negative for all the complexes studied, make it possible to consider the complexes as single-molecule magnets.

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基于镧系元素与吡嗪-2-羧酸盐和乙酰丙酮的单核配合物的单分子磁体的量子化学计算

量子化学计算较好地再现了单核配合物[Ln(PyrCOO)(acac)2(H2O)2] （Ln = Dy, Er, Yb, Eu, Gd, Tb, Ho, Tm； PyrCOOH为吡嗪-2-羧酸）在直流磁场中磁化率随温度变化的实验数据。计算出的零场分裂能符号对所有研究的配合物都是负的，这使得可以将配合物视为单分子磁体。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Russian Chemical Bulletin 化学-化学综合

CiteScore

2.70

自引率

47.10%

发文量

257

审稿时长

3-8 weeks

期刊介绍： Publishing nearly 500 original articles a year, by leading Scientists from Russia and throughout the world, Russian Chemical Bulletin is a prominent international journal. The coverage of the journal spans practically all areas of fundamental chemical research and is presented in five sections: General and Inorganic Chemistry; Physical Chemistry; Organic Chemistry; Organometallic Chemistry; Chemistry of Natural Compounds and Bioorganic Chemistry.