{"title":"[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)","authors":"Ibtesham Tarannum, Prem Prakash Sahu, Shruti Moorthy, Shivam Gupta, Saurabh Kumar Singh","doi":"10.1002/asia.70307","DOIUrl":null,"url":null,"abstract":"<p>In article 10.1002/asia.202500278, Saurabh Kumar Singh and co-workers present a comprehensive theoretical investigation of [AnCp<sub>3</sub>] 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.\n\n <figure>\n <div><picture>\n <source></source></picture><p></p>\n </div>\n </figure></p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"20 18","pages":""},"PeriodicalIF":3.3000,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://aces.onlinelibrary.wiley.com/doi/epdf/10.1002/asia.70307","citationCount":"0","resultStr":"{\"title\":\"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)\",\"authors\":\"Ibtesham Tarannum, Prem Prakash Sahu, Shruti Moorthy, Shivam Gupta, Saurabh Kumar Singh\",\"doi\":\"10.1002/asia.70307\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In article 10.1002/asia.202500278, Saurabh Kumar Singh and co-workers present a comprehensive theoretical investigation of [AnCp<sub>3</sub>] 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.\\n\\n <figure>\\n <div><picture>\\n <source></source></picture><p></p>\\n </div>\\n </figure></p>\",\"PeriodicalId\":145,\"journal\":{\"name\":\"Chemistry - An Asian Journal\",\"volume\":\"20 18\",\"pages\":\"\"},\"PeriodicalIF\":3.3000,\"publicationDate\":\"2025-09-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://aces.onlinelibrary.wiley.com/doi/epdf/10.1002/asia.70307\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemistry - An Asian Journal\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://aces.onlinelibrary.wiley.com/doi/10.1002/asia.70307\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry - An Asian Journal","FirstCategoryId":"1","ListUrlMain":"https://aces.onlinelibrary.wiley.com/doi/10.1002/asia.70307","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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)
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.
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).
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