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- W3137063764 abstract "We have prepared and characterized a series of unprecedented group 6–group 11, N2-bridged, heterobimetallic [ML4(η1-N2)(μ-η1:η1-N2)Au(NHC)]+ complexes (M = Mo, W, L2 = diphosphine) by treatment of trans-[ML4(N2)2] with a cationic gold(I) complex [Au(NHC)]+. The adducts are very labile in solution and in the solid, especially in the case of molybdenum, and decomposition pathways are likely initiated by electron transfers from the zerovalent group 6 atom to gold. Spectroscopic and structural parameters point to the fact that the gold adducts are very similar to Lewis pairs formed out of strong main-group Lewis acids (LA) and low-valent, end-on dinitrogen complexes, with a bent M–N–N–Au motif. To verify how far the analogy goes, we computed the electronic structures of [W(depe)2(η1-N2)(μ-η1:η1-N2)AuNHC]+ (10W+) and [W(depe)2(η1-N2)(μ-η1:η1-N2)B(C6F5)3] (11W). A careful analysis of the frontier orbitals of both compounds shows that a filled orbital resulting from the combination of the π* orbital of the bridging N2 with a d orbital of the group 6 metal overlaps in 10W+ with an empty sd hybrid orbital at gold, whereas in 11W with an sp3 hybrid orbital at boron. The bent N–N–LA arrangement maximizes these interactions, providing a similar level of N2 “push–pull” activation in the two compounds. In the gold case, the HOMO–2 orbital is further delocalized to the empty carbenic p orbital, and an NBO analysis suggests an important electrostatic component in the μ-N2–[Au(NHC)]+ bond." @default.
- W3137063764 created "2021-03-29" @default.
- W3137063764 creator A5027832225 @default.
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- W3137063764 creator A5090050558 @default.
- W3137063764 date "2021-03-16" @default.
- W3137063764 modified "2023-10-17" @default.
- W3137063764 title "Synthesis, Characterization, and Comparative Theoretical Investigation of Dinitrogen-Bridged Group 6-Gold Heterobimetallic Complexes" @default.
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