Science and Technology Production
Article
Authorship
Rodríguez, A.M.
;
Giannini, F.A.
;
BALDONI, HECTOR ARMANDO
;
Santagata, L.N.
;
Zamora, M.A.
;
Zacchino, S.
;
Sosa, C.P.
;
Enriz, R.D.
;
Csizmadia, I.G.
Date
1999
Publishing House and Editing Place
ELSEVIER SCIENCE BV
Magazine
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM,
vol. 463
(pp. 271-281)
ELSEVIER SCIENCE BV
Summary
Information provided by the agent in
SIGEVA
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.
Key Words
ANTIFUNGAL ACTIVITYAB INITIO MO COMPUTATIONSΑ-SUBSTITUTED ACETOPHENONESPOTENTIAI ENERGY CURVESCONFORMATIONAL ANALYSIS