Conformational potential energy curves of acetophenone and α-substituted acetophenones

Acetophenone, α-fluoroacetophenone and propiophenone have been subjected 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 system in different ways. This difference in substituent effect was manifested dr...

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Published inJournal of molecular structure. Theochem Vol. 463; no. 3; pp. 271 - 281
Main Authors Rodrı́guez, A.M., Giannini, F.A., Baldoni, H.A., Santagata, L.N., Zamora, M.A., Zacchino, S., Sosa, C.P., Enriz, R.D., Csizmadia, I.G.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 03.05.1999
Subjects
Ab initio MO computations
Antifungal activity
Conformational analysis
Potential energy curves
α-Substituted acetophenones
Potential energy curves
Antifungal activity
α-Substituted acetophenones
Ab initio MO computations
Conformational analysis
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Summary:Acetophenone, α-fluoroacetophenone and propiophenone have been subjected 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 system in different ways. This difference in substituent effect was manifested dramatically in the torsional potentials, and stabilization energies, but only modestly in molecular geometries and molecular charge distribution.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(98)00502-8