Shihai Y, Wukui Kang and Lixiang Sun
The hydrogen bond plays a vital role in structural arrangement, intermediate state stabilization, and biological activity of certain enzymatic reactions. The hybrid B3LYP functional was employed with 6-311++G(d, p) basis set for the exploration about the solvent effect on hydrogen-bonded acetic acid…arginine, acetic acid…imidazole, acetic acid…phenol dyads, as well as the Tyr…Asp…Arg triads. The difference of two hydrogen bonds lengths in every dyad is enlarged in diethyl ether solvent as compared to that in gas phase. The increasing of solvent dielectric constant enhances the isomers’ relative stability owing to the interaction between the polar conformer and the polarity solvent molecules. While the proton transfer barrier reduces. The linear relationship between dipole moment and stability can be utilized to estimate the stability modification by measuring the alteration of dipole moment of the dyad.
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