Abstract
We have carried out calculations of hydrogen-bonding structures and energies, using the pseudospectral local MP2 methodology and a high-quality triple ζ basis set for a large set of amino acid side chain analogues. Both neutral and charged amino acid analogues are examined, and interactions between donors and the π electron acceptor moiety in a benzene ring are considered. A total of >140 structures have been studied, representing all possible hydrogen-bonding interactions between a set of 11 amino acid side chain analogues. The effects of electron correlation, basis set size, and basis set superposition error are analyzed in detail for this data set. A particular focus of the paper in terms of chemically interesting effects is the influence of resonance interactions upon hydrogen-bonding strength, which is elucidated quantitatively for a significant number of donor−acceptor pairs. Finally, it is observed that donors and acceptors fall into “strong” and “weak” categories, with the weak species severely da...
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