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• W2029153809 abstract "The cycloheptatrienyl actinide sandwich compounds An(η7-C7H7)2q (An = Th−Am; q = 2−, 1−, 0, 1+) have been studied by using local and gradient-corrected density functional methods, with the inclusion of scalar (mass−velocity and Darwin) relativistic effects. It has been found that the staggered conformer of U(η7-C7H7)2- is more stable than the eclipsed one by about 0.6 kcal/mol. The fδ orbitals not only participate in the bonding with the e2‘‘ pπ orbitals of the C7H7 rings, but are as important as the dδ orbitals in stabilizing the frontier pπ orbitals of the C7H7 rings. With increasing atomic number of the actinide, the 5f manifold and ligand based frontier MOs become considerably closer in energy. As a result, the actinide 5f percentage in the frontier e2‘‘ MOs increases markedly, while the contribution by the 6d orbitals gradually decreases. The ground electron configurations, ionization energies, electron affinities, and An−C7H7 bond energies are strongly affected by these effects. The bonding analysis indicates that U(η7-C7H7)2- and U(η7-C7H7)2 are best considered as complexes of U(III) and U(IV), respectively." @default.
• W2029153809 created "2016-06-24" @default.
• W2029153809 creator A5003059315 @default.
• W2029153809 creator A5027835055 @default.
• W2029153809 date "1997-09-01" @default.
• W2029153809 modified "2023-10-16" @default.
• W2029153809 title "Electronic Structure of Cycloheptatrienyl Sandwich Compounds of Actinides: An(η⁷-C₇H₇)₂ (An = Th, Pa, U, Np, Pu, Am)" @default.
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• W2029153809 doi "https://doi.org/10.1021/ja971149m" @default.
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