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dc.contributor.authorMohapatra, Swagat Kumar
dc.contributor.authorFonari, Alexandr
dc.contributor.authorRisko, Chad
dc.contributor.authorYesudas, Kada
dc.contributor.authorMoudgil, Karttikay
dc.contributor.authorDelcamp, Jared Heath
dc.contributor.authorTimofeeva, Tatiana V.
dc.contributor.authorBredas, Jean-Luc
dc.contributor.authorMarder, Seth R.
dc.contributor.authorBarlow, Stephen J.
dc.date.accessioned2015-08-03T12:10:00Z
dc.date.available2015-08-03T12:10:00Z
dc.date.issued2014-10-03
dc.identifier.citationMohapatra, S. K., Fonari, A., Risko, C., Yesudas, K., Moudgil, K., Delcamp, J. H., … Barlow, S. (2014). Dimers of Nineteen-Electron Sandwich Compounds: Crystal and Electronic Structures, and Comparison of Reducing Strengths. Chemistry - A European Journal, 20(47), 15385–15394. doi:10.1002/chem.201404007
dc.identifier.issn09476539
dc.identifier.doi10.1002/chem.201404007
dc.identifier.urihttp://hdl.handle.net/10754/563785
dc.description.abstractThe dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.
dc.publisherWiley
dc.subjectDensity functional calculations
dc.subjectDoping
dc.subjectRedox chemistry
dc.subjectSandwich complexes
dc.subjectStructure elucidation
dc.titleDimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemistry - A European Journal
dc.contributor.institutionSchool of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of TechnologyAtlanta, GA, United States
dc.contributor.institutionDepartment of Chemistry, New Mexico Highlands UniversityLas Vegas, NM, United States
dc.contributor.institutionKIIT UniversityBhubaneswar, Orissa, India
dc.contributor.institutionDepartment of Chemistry, Center for Applied Energy Research (CAER), University of KentuckyLexington, KY, United States
dc.contributor.institutionDepartment of Chemistry, University of MississippiUniversity, MS, United States
kaust.personBredas, Jean-Luc
dc.relation.issupplementedbyDOI:10.5517/cc12rks5
dc.relation.issupplementedbyDOI:10.5517/cc12rkt6
dc.relation.issupplementedbyDOI:10.5517/cc12rkv7
dc.relation.issupplementedbyDOI:10.5517/cc12rkw8
dc.relation.issupplementedbyDOI:10.5517/cc12rkx9
dc.relation.issupplementedbyDOI:10.5517/cc12rkyb
display.relations<b> Is Supplemented By:</b> <br/> <ul><li><i>[Dataset]</i> <br/> Mohapatra, S. K., Fonari, A., Risko, C., Yesudas, K., Moudgil, K., Delcamp, J. H., … Barlow, S. (2014). CCDC 1005757: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12rks5. DOI: <a href="https://doi.org/10.5517/cc12rks5">10.5517/cc12rks5</a> HANDLE: <a href="http://hdl.handle.net/10754/624330">10754/624330</a></li><li><i>[Dataset]</i> <br/> Mohapatra, S. K., Fonari, A., Risko, C., Yesudas, K., Moudgil, K., Delcamp, J. H., … Barlow, S. (2014). CCDC 1005758: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12rkt6. DOI: <a href="https://doi.org/10.5517/cc12rkt6">10.5517/cc12rkt6</a> HANDLE: <a href="http://hdl.handle.net/10754/624331">10754/624331</a></li><li><i>[Dataset]</i> <br/> Mohapatra, S. K., Fonari, A., Risko, C., Yesudas, K., Moudgil, K., Delcamp, J. H., … Barlow, S. (2014). CCDC 1005759: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12rkv7. DOI: <a href="https://doi.org/10.5517/cc12rkv7">10.5517/cc12rkv7</a> HANDLE: <a href="http://hdl.handle.net/10754/624332">10754/624332</a></li><li><i>[Dataset]</i> <br/> Mohapatra, S. K., Fonari, A., Risko, C., Yesudas, K., Moudgil, K., Delcamp, J. H., … Barlow, S. (2014). CCDC 1005760: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12rkw8. DOI: <a href="https://doi.org/10.5517/cc12rkw8">10.5517/cc12rkw8</a> HANDLE: <a href="http://hdl.handle.net/10754/624333">10754/624333</a></li><li><i>[Dataset]</i> <br/> Mohapatra, S. K., Fonari, A., Risko, C., Yesudas, K., Moudgil, K., Delcamp, J. H., … Barlow, S. (2014). CCDC 1005761: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12rkx9. DOI: <a href="https://doi.org/10.5517/cc12rkx9">10.5517/cc12rkx9</a> HANDLE: <a href="http://hdl.handle.net/10754/624334">10754/624334</a></li><li><i>[Dataset]</i> <br/> Mohapatra, S. K., Fonari, A., Risko, C., Yesudas, K., Moudgil, K., Delcamp, J. H., … Barlow, S. (2014). CCDC 1005762: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc12rkyb. DOI: <a href="https://doi.org/10.5517/cc12rkyb">10.5517/cc12rkyb</a> HANDLE: <a href="http://hdl.handle.net/10754/624335">10754/624335</a></li></ul>
dc.date.published-online2014-10-03
dc.date.published-print2014-11-17


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