Producción CyT
Artículo
Autoría
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.
Fecha
1999
Editorial y Lugar de Edición
ELSEVIER SCIENCE BV
Revista
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM,
vol. 463
(pp. 271-281)
ELSEVIER SCIENCE BV
Resumen
Información suministrada por el agente en
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.
Palabras Clave
ANTIFUNGAL ACTIVITYAB INITIO MO COMPUTATIONSΑ-SUBSTITUTED ACETOPHENONESPOTENTIAI ENERGY CURVESCONFORMATIONAL ANALYSIS