Theoretical study of the structure of phenol–ammonia complexes subject to proton transfer

Structures and energies are reported of several phenol–ammonia complexes before and after excited-state proton transfer. Structures stable after this transfer are found for four 1:5 conformers, two 1:4 conformers and one 1:3 conformer. In two excited 1:5 conformers and one excited 1:4 conformer transfer is exothermic across a fairly low barrier. The results are used to analyze the observed transfer dynamics.