Conformational potential energy curves of acetophenone and α- substituted acetophenones

A. M. Rodríguez, F. A. Giannini, H. A. Baldoni, L. N. Santagata, M. A. Zamora, S. Zacchino, C. P. Sosa, R. D. Enriz, I. G. Csizmadia

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15 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)271-281
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume463
Issue number3
DOIs
Publication statusPublished - May 3 1999

Keywords

  • Ab initio MO computations
  • Antifungal activity
  • Conformational analysis
  • PotentiaI energy curves
  • α-Substituted acetophenones

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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    Rodríguez, 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. (1999). Conformational potential energy curves of acetophenone and α- substituted acetophenones. Journal of Molecular Structure: THEOCHEM, 463(3), 271-281. https://doi.org/10.1016/S0166-1280(98)00502-8