{"title":"用“维纳斯捕蝇器”几何参数定义的β-二酮酮型配体对1,5-环二烯与钯(II)配位的电子影响","authors":"Tania N Hill, Andreas Roodt, Gideon Steyl","doi":"10.1107/S0108768112046733","DOIUrl":null,"url":null,"abstract":"<p><p>A range of single-crystal structures of the type [Pd(cod)(LL'-Bid)]A, where LL'-Bid = acetylacetonato (acac), thenoyltrifluoroactetonato (thtfac) and hexafluoroacetylacetonato (hfacac), and A = tetrafluoroborate (BF(4)(-)) and hexafluorophosphate (PF(6)(-)), are reported. The complexes [Pd(cod)(acac)]PF(6) (I), [Pd(cod)(thtfac)]PF(6) (III), [Pd(cod)(thtfac)]BF(4) (IV) and [Pd(cod)(hfacac)]PF(6) (V) are isostructural in the monoclinic space group P2(1)/c. The influence of the variation of the β-diketonato-type ligands on the coordination geometry of cis,cis-1,5-cycloocta-1,5-diene (cod) was investigated and found that no significant changes to the Pd-C and C=C bond distances were observed. The `Venus fly trap' parameters vary by 7.8° for the 'jaw' angle (ψ), while the `bite' angle (χ) remains virtually constant.</p>","PeriodicalId":7107,"journal":{"name":"Acta Crystallographica Section B-structural Science","volume":"69 Pt 1","pages":"36-42"},"PeriodicalIF":1.9000,"publicationDate":"2013-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108768112046733","citationCount":"6","resultStr":"{\"title\":\"Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by 'Venus fly trap' geometric parameters.\",\"authors\":\"Tania N Hill, Andreas Roodt, Gideon Steyl\",\"doi\":\"10.1107/S0108768112046733\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>A range of single-crystal structures of the type [Pd(cod)(LL'-Bid)]A, where LL'-Bid = acetylacetonato (acac), thenoyltrifluoroactetonato (thtfac) and hexafluoroacetylacetonato (hfacac), and A = tetrafluoroborate (BF(4)(-)) and hexafluorophosphate (PF(6)(-)), are reported. The complexes [Pd(cod)(acac)]PF(6) (I), [Pd(cod)(thtfac)]PF(6) (III), [Pd(cod)(thtfac)]BF(4) (IV) and [Pd(cod)(hfacac)]PF(6) (V) are isostructural in the monoclinic space group P2(1)/c. The influence of the variation of the β-diketonato-type ligands on the coordination geometry of cis,cis-1,5-cycloocta-1,5-diene (cod) was investigated and found that no significant changes to the Pd-C and C=C bond distances were observed. The `Venus fly trap' parameters vary by 7.8° for the 'jaw' angle (ψ), while the `bite' angle (χ) remains virtually constant.</p>\",\"PeriodicalId\":7107,\"journal\":{\"name\":\"Acta Crystallographica Section B-structural Science\",\"volume\":\"69 Pt 1\",\"pages\":\"36-42\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2013-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1107/S0108768112046733\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section B-structural Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1107/S0108768112046733\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2012/12/20 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section B-structural Science","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S0108768112046733","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2012/12/20 0:00:00","PubModel":"Epub","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 6
摘要
报道了一系列类型为[Pd(cod)(LL′- bid)]A的单晶结构，其中LL′- bid =乙酰丙酮(acac)、烷基三氟丙酮(thtfac)和六氟乙酰丙酮(hfacac)， A =四氟硼酸盐(BF(4)(-))和六氟磷酸盐(PF(6)(-))。配合物[Pd(cod)(acac)]PF(6) (I)、[Pd(cod)(thtfac)]PF(6) (III)、[Pd(cod)(thtfac)]BF(4) (IV)和[Pd(cod)(hfacac)]PF(6) (V)在单斜空间群P2(1)/c中呈同构关系。研究了β-二酮酮型配体的变化对顺式，顺式-1,5-环-1,5-二烯(cod)配位几何的影响，发现Pd-C和C=C键距离没有明显变化。捕蝇器的“颚角”(ψ)参数变化7.8°，而“咬角”(χ)几乎保持不变。
Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by 'Venus fly trap' geometric parameters.
A range of single-crystal structures of the type [Pd(cod)(LL'-Bid)]A, where LL'-Bid = acetylacetonato (acac), thenoyltrifluoroactetonato (thtfac) and hexafluoroacetylacetonato (hfacac), and A = tetrafluoroborate (BF(4)(-)) and hexafluorophosphate (PF(6)(-)), are reported. The complexes [Pd(cod)(acac)]PF(6) (I), [Pd(cod)(thtfac)]PF(6) (III), [Pd(cod)(thtfac)]BF(4) (IV) and [Pd(cod)(hfacac)]PF(6) (V) are isostructural in the monoclinic space group P2(1)/c. The influence of the variation of the β-diketonato-type ligands on the coordination geometry of cis,cis-1,5-cycloocta-1,5-diene (cod) was investigated and found that no significant changes to the Pd-C and C=C bond distances were observed. The `Venus fly trap' parameters vary by 7.8° for the 'jaw' angle (ψ), while the `bite' angle (χ) remains virtually constant.
期刊介绍：
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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