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

الملخص EN

Semi-empirical calculations were carried out to study the structural and electronic properties of uracil and certain of its 5-substituted derivatives which include CFR3R, NOR2R , F, Cl, Br,CHR3 Rand OCHR3R.

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.