W. Siebrand et Mz. Zgierski, Theoretical study of the structure of phenol-ammonia complexes subject to proton transfer, CHEM P LETT, 334(1-3), 2001, pp. 127-135
Structures and energies are reported of several phenol-ammonia complexes be
fore 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 tran
sfer is exothermic across a fairly low barrier. The results are used to ana
lyze the observed transfer dynamics. (C) 2001 Elsevier Science B.V. All rig
hts reserved.