A theoretical study on the structure of 2-(2-pyridylazo)phenol

Authors
Luconi, MO Fernandez, LP Silva, MF Zamora, MA Devia, AC Zamarbide, GN Estrada, MR
Citation
Mo. Luconi et al., A theoretical study on the structure of 2-(2-pyridylazo)phenol, J MOL ST-TH, 543, 2001, pp. 195-201
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
543
Year of publication
2001
Pages
195 - 201
Database
ISI
SICI code
0166-1280(20010622)543:<195:ATSOTS>2.0.ZU;2-C
Abstract
The conformational potential energy hypersurface (PEHS) has been analysed f or the title compound using ab initio MO computations. It was found that th e global minimum is not the conformation which is involved in the complexat ion. (C) 2001 Elsevier Science B.V. All rights reserved.