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Less stable tautomers form stronger hydrogen bonds: the case of water complexes

Zilberg, Shmuel ; Dick, Bernhard



Abstract

Hydrogen bonding in cyclic complexes of water with tautomeric pairs of molecules M-0 and M-1 is calculated to be stronger by more than 25% for the less stable tautomer M1 in all cases where the energy gap between the two tautomers is large (Delta E(M-0 - M-1) 4 10 kcal mol(-1)). This is accompanied by a large red-shift (4200 cm(-1)) of the N-H/O-Hstretch frequency in the complexes involving M1. ...

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