Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters

• Published in: Chemical physics letters Vol. 661
• Main Authors: Archer, Kaye A., Jordan, Kenneth D.
• Format: Journal Article
• Language: English
• Published: United States Elsevier 01-09-2016
• Subjects: INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; proton-coupled electron transfer
• ISSN: 0009-2614; 1873-4448

The equation-of-motion method is used to map out one-dimensional potentials for proton coupled electron transfer in the [pyridine • (H2O)n]–, n = 3, 4, clusters. In both cases there is an avoided crossing between valence-type pyridinyl •(OH–) (H2O)n-1 and dipole–bound pyridine • (H2O)n– anion species. Here, for the n = 3 cluster, the mixing is sufficiently strong that both limiting structures are predicted to be sampled in the vibrational zero-point level.