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- W2019496404 abstract "Abstract The unusual weak T-shaped X H…π hydrogen bonds are found between the B B double bond of the triplet state HB BH ( 3 Σ g - ) and the acid hydrogen of HF, HCl, HCN and H2C2 using UMP2 and UB3LYP methods at 6-311++G(2df,2p) and aug-cc-pVTZ levels. The binding energies follow the order of HB BH…HF > HB BH…HCl > HB BH…HCN > HB BH…H2C2, and the hydrogen-bonded interactions in the triplet state complexes HB BH…HX (3B1) are found to be weaker than those in HC CH…HX and OCB BCO…HX. The analyses of natural bond orbital (NBO) and the electron density shifts reveal that the nature of the T-shaped X H…π hydrogen-bonded interaction is that the lost density from the π-orbital of B B bond is shifted toward the hydrogen atom of HX, leading to the electron density accumulation and the formation of the hydrogen bond. The atoms in molecules (AIM) theory has been also applied to characterize bond critical points and confirm that it is difficult for the ground electronic state of HB BH to be as the hydrogen-bond proton acceptor, perhaps due to the nature of electron-deficient B B double bond." @default.
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- W2019496404 date "2008-12-01" @default.
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- W2019496404 title "Can BB double bond be as potential proton acceptor: A UB3LYP and UMP2 theoretical study on unusual intermolecular T-shaped XH…π interactions between the triplet state HBBH and HF, HCl, HCN or H2C2" @default.
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- W2019496404 doi "https://doi.org/10.1016/j.theochem.2008.09.011" @default.
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