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- W2607465944 abstract "Abstract Cooperative effects between halogen and donor-acceptor interactions are studied in C5H5B⋯NCX⋯NCY complexes, where X = F, Cl, Br, I and Y = H, CN, OH, Li. The B⋯N binding distances are found to be longer than those in C5H5B⋯NCX dimers, which means that the formation of the X⋯N interaction weakens the B⋯N bonds. This abnormal cooperativity effect is further investigated by means of molecular electrostatic potential, electron density and natural bond orbital analyses. It is found that the back-bonding π → π∗ orbital interaction between C5H5B and NCX moieties is responsible for the unusual cooperativity of B⋯N and X⋯N interactions." @default.
- W2607465944 created "2017-04-28" @default.
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- W2607465944 date "2017-06-01" @default.
- W2607465944 modified "2023-10-14" @default.
- W2607465944 title "Unusual cooperativity effects between halogen bond and donor-acceptor interactions: The role of orbital interaction" @default.
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- W2607465944 doi "https://doi.org/10.1016/j.cplett.2017.04.052" @default.
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