A semi-empirical study on structures of 5-substituted uracils

Abstract

Semi-empirical calculations were carried out to study the structural and electronic properties of uracil and certain of its 5-substituted derivatives which include CF3, NO2 , F, Cl, Br,CH3 and OCH3. The optimized structures and electronic properties of the molecules have been investigated theoretically by AM1and PM3 semi-empirical methods. The Mulliken charges, total energies, heats of formation, position of HOMO and LUMO and the electrostatic potential of the molecules are obtained.