Conformational potential energy curves of acetophenone and alpha-substituted acetophenones

Authors
Rodriguez, AM Giannini, FA Baldoni, HA Santagata, LN Zamora, MA Zacchino, S Sosa, CP Enriz, RD Csizmadia, IG
Citation
Am. Rodriguez et al., Conformational potential energy curves of acetophenone and alpha-substituted acetophenones, THEOCHEM, 463(3), 1999, pp. 271-281
Citations number
9
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
463
Issue
3
Year of publication
1999
Pages
271 - 281
Database
ISI
SICI code
0166-1280(19990503)463:3<271:CPECOA>2.0.ZU;2-O
Abstract
Acetophenone, alpha-fluoroacetophenone and propiophenone have been subjecte d to ab initio conformational analysis at the RHF/3-21G and RHF/6-31G(d,p) levels of theory. The two substituents (F and Me) modified the molecular sy stem in different ways. This difference in substituent effect was manifeste d dramatically in the torsional potentials, and stabilization energies, but only modestly in molecular geometries and molecular charge distribution. ( C) 1999 Elsevier Science B.V. All rights reserved.