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- W2091277098 abstract "Abstract A method for evaluating the energy of intramolecular hydrogen bridges utilizing the rotation barriers of the donor and/or of the acceptor groups is proposed. The procedure has been tested successfully on various molecules containing O–H⋯O, O–H⋯Halogen, O–H⋯N, N–H⋯O, N–H⋯N and O–H⋯S bridges. Comparison between the obtained results and those coming from the classic method (ΔE between the open and chelate conformations) shows good agreement and reliability. Failure has been noted only for the S–H⋯O and S–H⋯S hydrogen bridges." @default.
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- W2091277098 date "2002-04-01" @default.
- W2091277098 modified "2023-09-25" @default.
- W2091277098 title "Is the intramolecular hydrogen bond energy valuable from internal rotation barriers?" @default.
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- W2091277098 doi "https://doi.org/10.1016/s0166-1280(01)00745-x" @default.
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