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Communication: Where does the first water molecule go in imidazole?
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Supersonic jet FTIRspectroscopy supplemented by 18O substitution shows unambiguously that water prefers to act as an O−H⋅⋅⋅N hydrogen bond donor towards imidazole, instead of acting as a N−H⋅⋅⋅O acceptor. Previous matrix isolation, helium droplet, and aromatic substitution experiments had remained ambiguous, as are standard quantum chemical calculations. The finding is supported by a study of the analogous methanol complexes and by higher level quantum chemical calculations.
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