{"title":"Towards Semiempirical Analysis of Exchange Interactions in Metalorganic Frameworks with Open d-Shell Ions","authors":"A. L. Tchougreéff","doi":"10.1134/S0036024424702601","DOIUrl":null,"url":null,"abstract":"<p>The MagAîxTic program package, which is based on the theory of effective Hamiltonian for crystal field and is used to estimate the parameters of effective exchange between magnetic moments in the <i>d</i>‑shells, is augmented by the smaller ferromagnetic contributions to those parameters. The updated package is tested based on the example of the three-nuclear basic acetates of iron(III) and chromium(III) of the composition <span>\\(\\mu \\)</span><sup>3</sup>-O<i>M</i><sub>3</sub>(RCOO)<sub>6</sub>, as well as of their mixed analogs. It is shown that the developed/upgraded package is able to reproduce either orders of magnitude of the exchange parameters in the range of dozens cm<sup>–1</sup> or their trends upon transition from one metal to another.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 1","pages":"67 - 74"},"PeriodicalIF":0.7000,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry A","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0036024424702601","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The MagAîxTic program package, which is based on the theory of effective Hamiltonian for crystal field and is used to estimate the parameters of effective exchange between magnetic moments in the d‑shells, is augmented by the smaller ferromagnetic contributions to those parameters. The updated package is tested based on the example of the three-nuclear basic acetates of iron(III) and chromium(III) of the composition \(\mu \)3-OM3(RCOO)6, as well as of their mixed analogs. It is shown that the developed/upgraded package is able to reproduce either orders of magnitude of the exchange parameters in the range of dozens cm–1 or their trends upon transition from one metal to another.
期刊介绍:
Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world.
Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.