Two tris(3,5-disubstituted phenyl)phosphines and their isostructural P(V) oxides

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dc.contributor.authorHill, Nathan D. D.
dc.contributor.authorBoeré, René T.
dc.date.accessioned2019-04-18T21:45:11Z
dc.date.available2019-04-18T21:45:11Z
dc.date.issued2018
dc.descriptionSherpa Romeo green journal. Open access Article. Creative Commons Attribution License (CC-BY) applies.en_US
dc.description.abstractThe crystal structures of tris(3,5-dimethylphenyl)phosphine (C24H27P), (I), tris(3,5-dimethylphenyl)phosphine oxide (C24H27OP), (II), tris(4-methoxy-3,5dimethylphenyl)phosphine (C27H33O3P), (III), and tris(4-methoxy-3,5-dimethylphenyl)phosphine oxide (C27H33O4P), (IV), are reported. The strucure of (III) has been described before [Romain et al. (2000). Organometallics, 19, 2047–2050], but it is rereported here on the basis of modern area-detector data and to facilitate comparison with the other structures reported here. Compounds (I) and (II) crystallize isostructurally in P21/c. Similarly, (III) and (IV) crystallize isostructurally in Pbca. The conformations of (I) and (II) in the solid state deviate strongly from helical, whereas those of (III) and (IV) are found to be closer to an ideal threefold rotational symmetry. The pyramidality indices, P(C—P—C), are 305.35 (16), 317.23 (15), 307.2 (4) and 318.67 (18) for (I), (II), (III) and (IV), respectively. Each is found to be more pyramidal than Ph3P or Ph 3PO. Hybrid DFT calculations incorporating terms for dispersion provide evidence that the causes of the increased pyramidality, despite the 3,5dimethyl group substitution, include dispersion interactions. The calculated P(C—P—C) values are 304.8 for both (I) and (III) and 317.4 for both (II) and (IV), with no difference arising from the substitution at ring position 4.en_US
dc.description.peer-reviewYesen_US
dc.identifier.citationHill, N. D. D. & Boeré, R. T. (2018). Two tris(3,5-disubstituted phenyl)phosphines and their isostructural P(V) oxides. Acta Crystallographica Section E, Crystallographic Communications, E74, 889-894. https://doi.org/10.1107/S2056989018007831 icaen_US
dc.identifier.urihttps://hdl.handle.net/10133/5329
dc.language.isoen_USen_US
dc.publisherInternational Union of Crystallographyen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.publisher.institutionUniversity of Lethbridgeen_US
dc.publisher.urlhttps://dx.doi.org/10.1107/S2056989018007831
dc.subjectCrystal structureen_US
dc.subjectPhosphaneen_US
dc.subjectDiayl-phosphorylbenzeneen_US
dc.subjectPhosphine oxideen_US
dc.subjectπ-stackingen_US
dc.subjectPacking forcesen_US
dc.subjectConformationen_US
dc.titleTwo tris(3,5-disubstituted phenyl)phosphines and their isostructural P(V) oxidesen_US
dc.typeArticleen_US
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