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

Authors
Siebrand, W Zgierski, MZ
Citation
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
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
334
Issue
1-3
Year of publication
2001
Pages
127 - 135
Database
ISI
SICI code
0009-2614(20010202)334:1-3<127:TSOTSO>2.0.ZU;2-T
Abstract
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.