Makenna R. Miller, Ryann A. Carlotz, Jeremiah E. Stevens, Daniel R. Griffith, Chip Nataro
{"title":"The X-ray Structures of [Fe(CO)3(η4-6-exo-(PAr3)cyclohepta-2,4-dien-1-one][BF4] (Ar = m-C6H4CH3 or p-C6H4F)","authors":"Makenna R. Miller, Ryann A. Carlotz, Jeremiah E. Stevens, Daniel R. Griffith, Chip Nataro","doi":"10.1007/s10870-024-01036-z","DOIUrl":null,"url":null,"abstract":"<div><p>The structures of [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] [tetragonal, <i>a</i> = 35.6005(7), <i>b</i> <b>=</b> 35.6005(7), <i>c</i> = 10.5456(3), space group I4<sub>1</sub>/a] and [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>p</i>-fluorophenylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] [triclinic, <i>a</i> = 9.8852(3), <i>b</i> <b>=</b> 10.0996(4), <i>c</i> = 16.0526(4), <i>α</i> = 99.813(3), <i>β</i> = 94.164(2), <i>g</i> = 102.911(3) space group P-1] have been determined. Both structures contain a disordered CH<sub>2</sub>Cl<sub>2</sub> molecule. The tetrafluoroborate ion in [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] is also disordered. There are no close contacts indicative of hydrogen bonding within either structure, but there is <i>π</i>-<i>π</i> stacking observed for [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(tri-<i>m</i>-tolylphosphine)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>].</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Addition of PAr<sub>3</sub> (Ar = <i>m</i>-C<sub>6</sub>H<sub>4</sub>CH<sub>3</sub> or <i>p</i>-C<sub>6</sub>H<sub>4</sub>F) to [Fe(CO)<sub>3</sub>(η<sup>5</sup>-cyclohepta-2,4-dien-5-yl-1-one)][BF<sub>4</sub>] results in attack at the coordinated ring in a position <i>exo</i>- to the iron atom forming the corresponding [Fe(CO)<sub>3</sub>(η<sup>4</sup>-6-<i>exo</i>-(PAr<sub>3</sub>)cyclohepta-2,4-dien-1-one][BF<sub>4</sub>] compounds, which were structurally characterized</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"55 1","pages":"41 - 46"},"PeriodicalIF":0.6000,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-024-01036-z.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Crystallography","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10870-024-01036-z","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
引用次数: 0
Abstract
The structures of [Fe(CO)3(η4-6-exo-(tri-m-tolylphosphine)cyclohepta-2,4-dien-1-one][BF4] [tetragonal, a = 35.6005(7), b= 35.6005(7), c = 10.5456(3), space group I41/a] and [Fe(CO)3(η4-6-exo-(tri-p-fluorophenylphosphine)cyclohepta-2,4-dien-1-one][BF4] [triclinic, a = 9.8852(3), b= 10.0996(4), c = 16.0526(4), α = 99.813(3), β = 94.164(2), g = 102.911(3) space group P-1] have been determined. Both structures contain a disordered CH2Cl2 molecule. The tetrafluoroborate ion in [Fe(CO)3(η4-6-exo-(tri-m-tolylphosphine)cyclohepta-2,4-dien-1-one][BF4] is also disordered. There are no close contacts indicative of hydrogen bonding within either structure, but there is π-π stacking observed for [Fe(CO)3(η4-6-exo-(tri-m-tolylphosphine)cyclohepta-2,4-dien-1-one][BF4].
Graphical Abstract
Addition of PAr3 (Ar = m-C6H4CH3 or p-C6H4F) to [Fe(CO)3(η5-cyclohepta-2,4-dien-5-yl-1-one)][BF4] results in attack at the coordinated ring in a position exo- to the iron atom forming the corresponding [Fe(CO)3(η4-6-exo-(PAr3)cyclohepta-2,4-dien-1-one][BF4] compounds, which were structurally characterized
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Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.
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