Front Cover: Electronic Structure, Covalency, and Magnetic Anisotropy in [AnCp3] (where An = Th-Cf) Complexes: Insights from First Principle Calculations (Chem. Asian J. 18/2025)

IF 3.3 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemistry - An Asian Journal Pub Date : 2025-09-20 DOI:10.1002/asia.70307

Ibtesham Tarannum, Prem Prakash Sahu, Shruti Moorthy, Shivam Gupta, Saurabh Kumar Singh

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引用次数: 0

Abstract

In article 10.1002/asia.202500278, Saurabh Kumar Singh and co-workers present a comprehensive theoretical investigation of [AnCp₃] complexes (An = Th-Cf), focusing on the nature of actinide-ligand covalency and magnetic anisotropy. Using scalar relativistic DFT, CASSCF approach along with NLMO, and AILFT analysis, the trends in 6d and 5f-covalency and magnetic properties is shown. A combined DFT and AILFT allows to predict the dominance of energy-driven covalency in describing the 5f-ligand covalency in complexes Th-Cf. Extended active space calculations with correct description of the LMCT states and treatment of dynamic correlations allow accurate prediction of experimental g-values and magnetic susceptibility, establishing a correlation between An-Cp covalency and their magnetic properties.

Abstract Image

查看原文本刊更多论文

[AnCp3]（其中An = Th-Cf）配合物中的电子结构、共价和磁各向异性：来自第一性原理计算的见解（化学）。亚洲J. 18/2025)

见第10.1002/asia条。202500278， Saurabh Kumar Singh等人对[AnCp3]配合物（An = Th-Cf）进行了全面的理论研究，重点研究了锕系元素-配体共价和磁各向异性的性质。利用标量相对论DFT、CASSCF方法以及NLMO和AILFT分析，揭示了6d和5f共价和磁性能的变化趋势。结合DFT和AILFT可以预测能量驱动的共价在描述配合物Th-Cf中的5f配体共价中的优势。扩展的主动空间计算与LMCT状态的正确描述和动态相关性的处理可以准确地预测实验g值和磁化率，建立An-Cp共价与它们的磁性能之间的相关性。

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

Chemistry - An Asian Journal 化学-化学综合

CiteScore

7.00

自引率

2.40%

发文量

535

审稿时长

1.3 months

期刊介绍： Chemistry—An Asian Journal is an international high-impact journal for chemistry in its broadest sense. The journal covers all aspects of chemistry from biochemistry through organic and inorganic chemistry to physical chemistry, including interdisciplinary topics. Chemistry—An Asian Journal publishes Full Papers, Communications, and Focus Reviews. A professional editorial team headed by Dr. Theresa Kueckmann and an Editorial Board (headed by Professor Susumu Kitagawa) ensure the highest quality of the peer-review process, the contents and the production of the journal. Chemistry—An Asian Journal is published on behalf of the Asian Chemical Editorial Society (ACES), an association of numerous Asian chemical societies, and supported by the Gesellschaft Deutscher Chemiker (GDCh, German Chemical Society), ChemPubSoc Europe, and the Federation of Asian Chemical Societies (FACS).