{"title":"Charge Characteristics of Titanocene Dicarboranyl by the Mulliken Method","authors":"G. V. Loukova, A. A. Milov","doi":"10.1134/s0018143923060103","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>For the first time, charge characteristics of an organometallic complex with a radiative LMCT (ligand-to-metal charge transfer) state have been systematically evaluated using 124 methods at different levels of theory (for Ti(η<sup>5</sup>:η<sup>1</sup>-CpCMe<sub>2</sub>CB<sub>10</sub>H<sub>10</sub>C)<sub>2</sub> taken as an example). Reliability of the results of calculation in the Mulliken approximation was considered.</p>","PeriodicalId":12893,"journal":{"name":"High Energy Chemistry","volume":"26 4","pages":""},"PeriodicalIF":0.9000,"publicationDate":"2023-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"High Energy Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0018143923060103","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
For the first time, charge characteristics of an organometallic complex with a radiative LMCT (ligand-to-metal charge transfer) state have been systematically evaluated using 124 methods at different levels of theory (for Ti(η5:η1-CpCMe2CB10H10C)2 taken as an example). Reliability of the results of calculation in the Mulliken approximation was considered.
期刊介绍：
High Energy Chemistry publishes original articles, reviews, and short communications on molecular and supramolecular photochemistry, photobiology, radiation chemistry, plasma chemistry, chemistry of nanosized systems, chemistry of new atoms, processes and materials for optical information systems and other areas of high energy chemistry. It publishes theoretical and experimental studies in all areas of high energy chemistry, such as the interaction of high-energy particles with matter, the nature and reactivity of short-lived species induced by the action of particle and electromagnetic radiation or hot atoms on substances in their gaseous and condensed states, and chemical processes initiated in organic and inorganic systems by high-energy radiation.
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