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J. CRAMER AND D. G. TRUHLAR are Brønsted acid-base equilibria. A particularly striking example is available for the special case of an internal acid-base proton transfer, which is also a special case of a tautomeric equilibrium. This occurs, for example, when amino acids are placed in water. 1. 2. 1 Intramolecular proton transfer At biological pH, glycine exists exclusively in its zwitterionic form 2 [241], whereas in the gas phase, only the non-zwitterionic species 1 is observed [242]. In the absence of solvation, the zwitterion is not a stationary point, but instead undergoes spontaneous proton transfer back to the neutral form.

One difficulty with this approach though is that the multipole series is not necessarily convergent at small distances. A second is that for large molecules, a single-center expansion is a very unnatural way to represent the electrostatics. Even very small molecules may require large numbers of terms in the multipole expansion to converge it. For example, a treatment of electron scattering by acetylene that employed a singlecenter multipole expansion contained terms with l up to 44 in an attempt to converge the anisotropy of the electrostatics [224].

Where possible, we will provide some analysis of the quality of the gas-phase portions of the following calculations as well. Naturally, when the point of the calculation is merely to provide qualitative indications of relative free energies of solvation for different tautomers, requirements on the accuracy of the levels of theory are less stringent. 1 Heterocycles This section is divided into eight subsections, covering imidazoles, pyrazoles, isoxazoles, oxazoles, triazoles, tetrazoles, pyridines, and pyrimidines, purines, and nucleic acid bases respectively.

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Chemical Crystallography - An Intro to Optical and X-Ray Methods by C. Bunn


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