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- W2002248081 abstract "Abstract The sequential addition of HCN and Al to a helium nanodroplet leads barrierlessly to a bent, planar, 2 A′, HCNAl species, which is computed to be 20.3 kcal/mol below the separated reactants. A ro-vibrational band near 2690 cm −1 is assigned to the ν 1 ( a ′) CH stretch. A Natural Bond Orbital analysis of this reaction product reveals that both ligand-to-metal σ-donation and metal-to-ligand π-donation are responsible for the strong bonding between HCN and Al. A significant donor–acceptor interaction between the C–N and C–H anti-bonding orbitals is responsible for the bent geometry and the 619 cm −1 red shift of the CH stretch band upon complexation." @default.
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- W2002248081 date "2012-11-01" @default.
- W2002248081 modified "2023-09-23" @default.
- W2002248081 title "On the Al+HCN reaction in helium nanodroplets" @default.
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- W2002248081 doi "https://doi.org/10.1016/j.cplett.2012.09.031" @default.
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