One-electron bonds as intermolecular bonds for molecular complexes involving Mulliken n-electron donors and as-electron acceptors

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Abstract
For 1 : 1 molecular complexes involving an n-type electron donor and an aσ-type electron acceptor, it is proved that the simplest Mulliken description, ΨN ≈ Ψ(D,A)+λΨ(D+-A-), is equivalent to using a one-electron bond as the intermolecular bond between the donor (D) and the acceptor (A). The theory is illustrated with reference to the Hassel compound Me3N...I2, and the charge-transfer aspects of hydrogen bonding for the water dimer.

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