Abstract
It has been customary to accept that the observation of a highly deshielded proton is conclusive evidence that the molecule possesses a so-called low-barrier hydrogen bond (LBHB). To analyze this point, we have theoretically studied the features of the hydrogen bonds in hydrogen maleate and hydrogen malonate anions, both compounds experimentally characterized as LBHBs, and hydrogen oxalate anion, which has a hydrogen bond of the normal type. Ab initio electronic calculations along with a monodimensional approach to solve the corresponding nuclear Schrodinger equation are combined in order to obtain the ground vibrational energy levels and wave functions associated with the proton transfer in the three systems. According to our results, in the ground vibrational state the proton connecting the hydrogen bond has a maximum probability to be found in the region of the transition state for the hydrogen maleate and hydrogen malonate systems, so that they are LBHBs, whereas for the hydrogen oxalate the proton is...
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