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- W2052910040 abstract "Abstract Theoretical calculations have been carried out on the interaction between water and the carbonyl base 2-pyridone. The calculations have been performed with two hybrid density functionals (B3-PW91 and B3-LYP). The comparison with experimental gas phase data as well as with results from the ab initio methods RHF and MP2 shows good performance of these functionals, especially for B3-LYP. Two stable structures were found for the 2-pyridone–H 2 O complex: the first one is a closed complex with two hydrogen bonds, CO⋯H–O⋯H–N, while the second structure is an open complex, CO⋯H–OH. The theoretical results indicate that the closed complex is the most stable one due to a cooperative effect between the two H-bonds. The structure of the 2-pyridone–(H 2 O) 2 heterotrimer is also closed with three hydrogen bonds, CO⋯H–O⋯H–O⋯H–N." @default.
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- W2052910040 date "2000-06-01" @default.
- W2052910040 modified "2023-09-26" @default.
- W2052910040 title "Hybrid density functionals and ab initio studies of 2-pyridone–H2O and 2-pyridone–(H2O)2" @default.
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- W2052910040 doi "https://doi.org/10.1016/s0009-2614(00)00474-7" @default.
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