Environmental effects on hydrogen bonded systems: A quantum chemical study of proton relay model systems

✍ Scribed by O. Tapia; E. Poulain

• Publisher: John Wiley and Sons
• Year: 1977
• Tongue: English
• Weight: 543 KB
• Volume: 11
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560110310

✦ Synopsis

Abstract

In this paper an application of a reaction field theory of solvent effects has been made to study proton transfer mechanisms in hydrogen bonded systems coupled to an environment. The latter is simulated with reaction fields having variable strength and direction (defined with respect to the supermolecule's total dipole moment direction), together with superposed uniform external electric fields. Changes in proton potential curves and some other properties of a model water dimer and a water trimer are reported. The results are discussed in relation to relevant phenomena in biology and biochemistry, namely proton relay systems in enzymatic catalysis.