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Solvation Effects on Zwitterion Formation

1998; American Chemical Society; Volume: 102; Issue: 22 Linguagem: Inglês

10.1021/jp980627s

1520-5215

Nathan E. Hall, Brian J. Smith,

Photochemistry and Electron Transfer Studies

Several methods for determining solvation free energies are compared for the formation of a zwitterionic intermediate between methylamine and formaldehyde. While in the gas phase no minimum exists for C−N separations less than that found in the van der Waals complex, all methods examined here for determining the solvation free energy predict a stable zwitterionic minimum. The most stable minimum exists using the polarized continuum model (PCM). The finite difference Poisson−Boltzmann method yields comparable results when parameters from a solvent interaction potential are used. A stable zwitterion was also found when two explicit molecules of water were included.