ABSTRACT
Rotational barriers for the rotation of an N-aryl group were investigated via ab initio (Hartree-Fock) calculations in methaqualone, mecloqualone and 3-(2,6-difluorophenyl)-2-methyl-4(3H)-quinazolinone. It was found that the N1 atom acquires an sp3 character in conformations with high steric hindrance. The geometrical parameters of the molecules undergo small changes intended to alleviate the steric hindrance.
ACKNOWLEDGMENTS
This work has been supported, in part, by the Professional Staff Congress – City University of New York (PSC-CUNY) Research Award Program and the U.S. Education Department Minority Science and Engineering Improvement Program.