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Abstract
A coinage-metal bond has been predicted and characterized in the complexes of [1.1.1]propellane (P) and M2/MCl/MCH3 (M = Cu, Ag, and Au). The interaction energy varies between −16 and −47 kcal/mol, indicating that the bridgehead carbon atom of P has a good affinity for the coinage atom. The coinage-metal bond becomes stronger in the Ag < Cu < Au sequence. Relative to M2, both MCl and MCH3 engage in a stronger coinage-metal bond, both -Cl and -CH3 groups showing an electron-withdrawing property. The formation of coinage-metal bonding is mainly attributed to the donation orbital interactions from the occupied C-C orbital into the empty metal orbitals and a back-donation from the occupied d orbital of metal into the empty C-C anti-bonding orbital. In most complexes, the coinage-metal bond is dominated by electrostatic interaction, with moderate contribution of polarization. When P binds simultaneously with two coinage donors, negative cooperativity is found. Moreover, this cooperativity is prominent for the stronger coinage-metal bond.
Highlights
IntroductionSmall-ring organic molecules have fascinated organic chemists since they exhibit unique bonding properties but feature interesting reaction modes and stereochemistry as well [1]
Small-ring organic molecules have fascinated organic chemists since they exhibit unique bonding properties but feature interesting reaction modes and stereochemistry as well [1].[1.1.1]Propellane is the smallest member of this family but its electronic structure is still under debate [2,3] since its synthesis was reported in 1982 [4]
The largest attractive term was from Eex and this term was often offset by Erep, we only focused on other attractive terms of Eele, Epol, and Edisp
Summary
Small-ring organic molecules have fascinated organic chemists since they exhibit unique bonding properties but feature interesting reaction modes and stereochemistry as well [1]. Map showed that the inverted-tetrahedral bridgehead atoms of the bridge bond of [1.1.1]propellane possess excess electron density, this molecule can be taken as a Lewis base to form a halogen bond with some halogen donor molecules [7]. Lewis acidic of a regium atom and an electron donor [8]. Coinage-metal bond exhibits cooperativity with of interactions [11,22,23,24,25,26,27,28]. Br, I), both coinage-metal halogen bond are simultaneously strengthened, AgCCX is a AgCCX double Lewis acid [23]. Lewis acid coinage-metal bond sometimes displays some abnormal cooperativity. The nature of the coinage-metal bond was by means of in molecules natural bond orbital (NBO), andorbital energy(NBO), decomposition (ED).
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