Proton Transfer between Phenol and Ammonia in Ground and Excited Electronic States

Authors

M. Yi
Steve Scheiner, utah state universityFollow

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

11-1996

Publisher

Elsevier

Volume

262

Issue

5

First Page

567

Last Page

572

Abstract

Ab initio calculations consider the H-bonded complex between phenol and ammonia. The transfer of a proton in the ground electronic state, which would form PhO⁻ … ⁺HNH₃, is highly disfavored. However, the situation changes dramatically in the first excited singlet state where the proton transfer potential develops a second minimum, competitive in energy with the neutral pair PhOH … NH₃. Following electron ejection, the radical cation complex, PhOH⁺ … NH₃, contains a very flat proton transfer potential connecting PhOH^·+ … NH₃ with PhO· … H⁺NH₃. Addition of more ammonia molecules further stabilizes the proton-transfered PhO· … H⁺NH₃ configuration.

Recommended Citation

Yi, M. and Scheiner, Steve, "Proton Transfer between Phenol and Ammonia in Ground and Excited Electronic States" (1996). Chemistry and Biochemistry Faculty Publications. Paper 563.
https://digitalcommons.usu.edu/chem_facpub/563