{"title":"氯桥 1D 锰（II）配位聚合物的合成、晶体结构、DFT 计算和 Hirshfeld 表面分析","authors":"Chao Feng, Linlin Zhu, Jing-Jing Guo","doi":"10.1515/znb-2023-0103","DOIUrl":null,"url":null,"abstract":"A novel 1D Mn(II) coordination polymer, namely, [Mn<jats:sub>3</jats:sub>(bpz)<jats:sub>2</jats:sub>(MeCN)<jats:sub>2</jats:sub>Cl<jats:sub>6</jats:sub>]<jats:sub> <jats:italic>n</jats:italic> </jats:sub> (1) was synthesized by a solvothermal method based on bpz and MnCl<jats:sub>2</jats:sub>, where bpz is di(1<jats:italic>H</jats:italic>-pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT) calculations and the intermolecular interactions were analyzed using the Hirshfeld surface method.","PeriodicalId":23831,"journal":{"name":"Zeitschrift für Naturforschung B","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, crystal structure, DFT calculations, and Hirshfeld surface analysis of a chlorido-bridged 1D manganese(II) coordination polymer\",\"authors\":\"Chao Feng, Linlin Zhu, Jing-Jing Guo\",\"doi\":\"10.1515/znb-2023-0103\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A novel 1D Mn(II) coordination polymer, namely, [Mn<jats:sub>3</jats:sub>(bpz)<jats:sub>2</jats:sub>(MeCN)<jats:sub>2</jats:sub>Cl<jats:sub>6</jats:sub>]<jats:sub> <jats:italic>n</jats:italic> </jats:sub> (1) was synthesized by a solvothermal method based on bpz and MnCl<jats:sub>2</jats:sub>, where bpz is di(1<jats:italic>H</jats:italic>-pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT) calculations and the intermolecular interactions were analyzed using the Hirshfeld surface method.\",\"PeriodicalId\":23831,\"journal\":{\"name\":\"Zeitschrift für Naturforschung B\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-02-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Zeitschrift für Naturforschung B\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1515/znb-2023-0103\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Zeitschrift für Naturforschung B","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1515/znb-2023-0103","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Synthesis, crystal structure, DFT calculations, and Hirshfeld surface analysis of a chlorido-bridged 1D manganese(II) coordination polymer
A novel 1D Mn(II) coordination polymer, namely, [Mn3(bpz)2(MeCN)2Cl6]n (1) was synthesized by a solvothermal method based on bpz and MnCl2, where bpz is di(1H-pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT) calculations and the intermolecular interactions were analyzed using the Hirshfeld surface method.
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