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| - Computational Study of Hydrogen-Bonded Complexes between the Most Stable Tautomersof Glycine and Uracil
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| - A total of 23 hydrogen bonded complexes between the lowest energy tautomers of uracil and glycine havebeen characterized at the density functional level of theory with a hybrid B3LYP exchange-correlation functionaland 6-31++G** basis sets. The most stable complexes are formed when the carboxylic group of glycine isbound through two hydrogen bonds with a NH proton donor and an O proton acceptor of uracil, and stabilizationenergies for these cyclic structures span a range of 12.3−15.6 kcal/mol. Interplay between the topologicalmatch among proton donor and acceptor sites involved in cyclic structures and their preference to form singlehydrogen bonds, measured by the values of proton affinity and deprotonation enthalpy, has been discussed.Upon formation of a uracil−glycine complex, the elongations of proton donor bonds and vibrational redshifts for proton donor stretching modes can reach 0.05 Å and 650 cm-1, respectively. These perturbationsof proton donor bonds correlate with the magnitude of two-body interaction energy terms. A qualitativecorrelation was demonstrated between the values of proton affinity and deprotonation enthalpy of the sitesinvolved in hydrogen bonds and the values of both the two-body interaction energy term and elongation ofthe proton donor bond.
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