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Free keywords:
Au–Au bonds; aurophilicity; electronic structure; excited states; photochemistry
Abstract:
Not only σ*σ but also σ*π: High-level electronic structure calculations reveal the σ*σ and σ*π bonding patterns for AuI–AuI bonding in excited states and suggest two conformation-dependent photophysical relaxation mechanisms for dicyanoaurate oligomers (n=2–5; see picture) in aqueous solution. These insights into the excited-state electronic structure should also be relevant for other gold complexes with a similar gold scaffold.
