Theoretical Studies of An(II)(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) Complexes: The Search for Double-Stuffed Actinide Metallocenes

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dc.contributor.authorZhou, Jia
dc.contributor.authorSonnenberg, Jason L.
dc.contributor.authorSchlegel, H. Bernhard
dc.contributor.departmentBeverly K. Fine School of the Sciencesen_US
dc.contributor.programChemistryen_US
dc.date.accessioned2017-09-27T20:01:10Z
dc.date.available2017-09-27T20:01:10Z
dc.date.issued2010-07-19
dc.description.abstractComplexes of the form An(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) were investigated using density functional theory with scalar-relativistic effective core potentials. For uranium, a coaxial isomer with D(8h) symmetry is found to be more stable than a C(s) isomer in which the dimetal unit is perpendicular to the C(8) ring axis. Similar coaxial structures are predicted for Pa(2)(C(8)H(8))(2) and Np(2)(C(8)H(8))(2), while in Th(2)(C(8)H(8))(2), the C(8)H(8) rings tilt away from the An-An axis. Going from Th(2)(C(8)H(8))(2) to Np(2)(C(8)H(8))(2), the An-An bond length decreases from 2.81 A to 2.19 A and the An-An stretching frequency increases from 249 to 354 cm(-1). This is a result of electrons populating An-An 5f pi- and delta-type bonding orbitals and varphi nonbonding orbitals, thereby increasing in An-An bond order. U(2)(C(8)H(8))(2) is stable with respect to dissociation into U(C(8)H(8)) monomers. Disproportionation of U(2)(C(8)H(8))(2) into uranocene and the U atom is endothermic but is slightly exothermic for uranocene plus (1)/(2)U(2), suggesting that it might be possible to prepare double stuffed uranocene if suitable conditions can be found to avoid disproportionation.en_US
dc.description.urihttps://ezproxy.stevenson.edu/login?url=http://search.ebscohost.com/login.aspx?direct=true&db=mnh&AN=20545320&site=eds-live&scope=siteen_US
dc.format.extent6 pagesen_US
dc.genrejournal articlesen_US
dc.identifierdoi:10.13016/M2MG7FW55
dc.identifier.citationZhou, J., Sonnenberg, J. L., & Schlegel, H. B. (2010). Theoretical studies of An(II)(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) complexes: the search for double-stuffed actinide metallocenes. Inorganic Chemistry, 49(14), 6545-6551. doi:10.1021/ic100427ten_US
dc.identifier.uri10.1021/ic100427t
dc.identifier.urihttp://hdl.handle.net/11603/5648
dc.language.isoen_USen_US
dc.publisherInorganic Chemistryen_US
dc.titleTheoretical Studies of An(II)(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) Complexes: The Search for Double-Stuffed Actinide Metallocenesen_US
dc.typeTexten_US

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