{"title":"Molecular modelling for copper(II) centres","authors":"V. Burton, R. Deeth","doi":"10.1039/C39950000573","DOIUrl":null,"url":null,"abstract":"d-Electron stabilisation energies provide a general framework for extending conventional Molecular Mechanics to open-shell complexes; a single set of Force Field parameters successfully models both planar CuN4 and Jahn–Teller distorted, tetragonally elongated CuN6 amine complexes.","PeriodicalId":17282,"journal":{"name":"Journal of The Chemical Society, Chemical Communications","volume":"57 1","pages":"573-574"},"PeriodicalIF":0.0000,"publicationDate":"1995-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"19","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of The Chemical Society, Chemical Communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/C39950000573","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 19
Abstract
d-Electron stabilisation energies provide a general framework for extending conventional Molecular Mechanics to open-shell complexes; a single set of Force Field parameters successfully models both planar CuN4 and Jahn–Teller distorted, tetragonally elongated CuN6 amine complexes.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
