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- W2085692487 abstract "One-bond Pt−Pt nuclear spin−spin coupling constants J(Pt−Pt) for closely related dinuclear Pt complexes can differ by an order of magnitude without any obvious correlation with Pt−Pt distances. As representative examples, the spin−spin couplings of the dinuclear PtI complexes [Pt2(CO)6]2+ (1) and [Pt2(CO)2Cl4]2- (2) have been computationally studied with a recently developed relativistic density functional method. The experimental values are 1J(195Pt−195Pt) = 5250 Hz for 2 but 551 Hz for 1. Many other examples are known in the literature. The experimental trends are well reproduced by the computations and can be explained based on the nature of the ligands that are coordinated to the Pt−Pt fragment. The difference for J(Pt−Pt) of an order of magnitude is caused by a sensitive interplay between the influence of different ligands on the Pt−Pt bond, and relativistic effects on metal−metal and metal−ligand bonds as well as on “atomic orbital contributions” to the nuclear spin−spin coupling constants. The results can be intuitively rationalized with the help of a simple qualitative molecular orbital diagram." @default.
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- W2085692487 date "2003-01-01" @default.
- W2085692487 modified "2023-10-16" @default.
- W2085692487 title "Theoretical Investigation of the Apparently Irregular Behavior of Pt−Pt Nuclear Spin−Spin Coupling Constants" @default.
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- W2085692487 doi "https://doi.org/10.1021/ja027931q" @default.
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