{"title":"Realizing the Magnetostructural Correlation of a Highly Anisotropic Fe(III) Porphyrin Complex through <i>Ab Initio</i> Approaches.","authors":"Mayurika Das, Sujit Kamilya, Debopam Sarkar, Subhankar Mandal, Sher Singh Meena, Jiri Pechousek, Radovan Herchel, Abhishake Mondal","doi":"10.1021/acs.inorgchem.5c02754","DOIUrl":null,"url":null,"abstract":"<p><p>A mononuclear pentacoordinate Fe(III)-porphyrin-NCS complex has been synthesized and characterized by single-crystal X-ray diffraction analyses and magnetic, electrochemical, spectroscopic, and theoretical studies. Single-crystal X-ray diffraction studies display a planar porphyrin moiety with an axial NCS coordinated to the Fe(III) center. Electrochemical and spectroelectrochemical studies in solution depict clear changes in the system during the oxidation and reduction processes. Attempts to understand the origin of high magnetic anisotropy in the ground state, as determined by DC magnetic measurements, were undertaken by detailed CASSCF/QD-NEVPT2 calculations. Mössbauer spectroscopic analysis at different temperatures also supported this observation, which was further backed by DFT calculations depicting the magnetostructural correlation.</p>","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":" ","pages":""},"PeriodicalIF":4.7000,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.inorgchem.5c02754","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
Abstract
A mononuclear pentacoordinate Fe(III)-porphyrin-NCS complex has been synthesized and characterized by single-crystal X-ray diffraction analyses and magnetic, electrochemical, spectroscopic, and theoretical studies. Single-crystal X-ray diffraction studies display a planar porphyrin moiety with an axial NCS coordinated to the Fe(III) center. Electrochemical and spectroelectrochemical studies in solution depict clear changes in the system during the oxidation and reduction processes. Attempts to understand the origin of high magnetic anisotropy in the ground state, as determined by DC magnetic measurements, were undertaken by detailed CASSCF/QD-NEVPT2 calculations. Mössbauer spectroscopic analysis at different temperatures also supported this observation, which was further backed by DFT calculations depicting the magnetostructural correlation.
期刊介绍：
Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.
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