Conformational potential energy curves of acetophenone and a-substituted acetophenones

A.M RODRIGUEZ; F. GIANNINI,; H.A.BALDONI; L.N SANTAGATA; M.ZAMORA; S. ZACCHINO; C.SOSA; ENRIZ R.D.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 1999 vol. 463 p. 271 - 281

0166-1280

Acetophenone, a-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.