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. Csizmadia

Research output: Contribution to journalArticle

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

Fingerprint

Propiophenones
Acetophenones
Charge distribution
Potential energy
charge distribution
Stabilization
stabilization
potential energy
Geometry
curves
geometry
energy
acetophenone

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Conformational potential energy curves of acetophenone and α- substituted acetophenones. / 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.

In: Journal of Molecular Structure: THEOCHEM, Vol. 463, No. 3, 03.05.1999, p. 271-281.

Research output: Contribution to journalArticle

Rodríguez, AM, Giannini, FA, Baldoni, HA, Santagata, LN, Zamora, MA, Zacchino, S, Sosa, CP, Enriz, RD & Csizmadia, I 1999, 'Conformational potential energy curves of acetophenone and α- substituted acetophenones', Journal of Molecular Structure: THEOCHEM, vol. 463, no. 3, pp. 271-281. https://doi.org/10.1016/S0166-1280(98)00502-8
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. / Conformational potential energy curves of acetophenone and α- substituted acetophenones. In: Journal of Molecular Structure: THEOCHEM. 1999 ; Vol. 463, No. 3. pp. 271-281.
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