Intermolecular interactions in solid-state metalloporphyrins and their impacts on crystal and molecular structures

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dc.contributor.authorHunter, SCen_AU
dc.contributor.authorSmith, BAen_AU
dc.contributor.authorHoffmann, CMen_AU
dc.contributor.authorWang, XPen_AU
dc.contributor.authorChen, YSen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorXue, ZLen_AU
dc.date.accessioned2016-08-29T00:09:45Zen_AU
dc.date.available2016-08-29T00:09:45Zen_AU
dc.date.issued2014-10-23en_AU
dc.date.statistics2016-08-29en_AU
dc.description.abstractA variable-temperature (VT) crystal structure study of [Fe(TPP)Cl] (TPP2– = meso-tetraphenylporphyrinate) and Hirshfeld surface analyses of its structures and previously reported structures of [M(TPP)(NO)] (M = Fe, Co) reveal that intermolecular interactions are a significant factor in structure disorder in the three metalloporphyrins and phase changes in the nitrosyl complexes. These interactions cause, for example, an 8-fold disorder in the crystal structures of [M(TPP)(NO)] at room temperature that obscures the M–NO binding. Hirshfeld analyses of the structure of [Co(TPP)(NO)] indicate that the phase change from I4/m to P1̅ leads to an increase in void-volume percentage, permitting additional structural compression through tilting of the phenyl rings to offset the close-packing interactions at the interlayer positions in the crystal structures with temperature decrease. X-ray and neutron structure studies of [Fe(TPP)Cl] at 293, 143, and 20 K reveal a tilting of the phenyl groups away from being perpendicular to the porphyrin ring as a result of intermolecular interactions. Structural similarities and differences among the three complexes are identified and described by Hirshfeld surface and void-volume calculations.© 2014, American Chemical Society.en_AU
dc.identifier.citationHunter, S. C., Smith, B. A., Hoffmann, C. M., Wang, X., Chen, Y.-S., McIntyre, G. J. & Xue, Z.-L. (2014). Intermolecular Interactions in solid-state metalloporphyrins and their impacts on crystal and molecular structures. Inorganic Chemistry, 53(21), 11552-11562. doi: http://dx.doi.org/10.1021/ic5015835en_AU
dc.identifier.govdoc7040en_AU
dc.identifier.issn1520-510Xen_AU
dc.identifier.issue21en_AU
dc.identifier.journaltitleInorganic Chemistryen_AU
dc.identifier.pagination11552-11562en_AU
dc.identifier.urihttp://dx.doi.org/10.1021/ic5015835en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7398en_AU
dc.identifier.volume53en_AU
dc.language.isoenen_AU
dc.publisherACS Publicationsen_AU
dc.subjectCrystal structureen_AU
dc.subjectPhase transformationsen_AU
dc.subjectPorphyrinsen_AU
dc.subjectMolecular structureen_AU
dc.subjectNeutronsen_AU
dc.subjectVoidsen_AU
dc.titleIntermolecular interactions in solid-state metalloporphyrins and their impacts on crystal and molecular structuresen_AU
dc.typeJournal Articleen_AU
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