Electronic structure of some chalcone derivatives : I. ground state geometric parameters and charge density distributions, AM1-MO treatment

Abstract EN

The ground state geometries of 1,3-diphenyl-2- propene-1- one, 3-(3-tolyl)-1- phenyl-2-propene-1- one, 3-(4-bromophenyl)-1 -(4-methoxyphenyl)-2-propene-1-one, 3-(3,4-methylene dioxy phenyl 1-(4-methoxyphenyl)-2-propene-1-one and 3-(3, 4-methylene dioxy phenyl)1-(4-bromophenyl)-2- propene-1-one have been examined theoretically.

Equilibrium geometries were determined using AM1-MO.

All (3N-6) degrees of freedom were considered in the optimization process.

The calculated geometric parameters of chalcone derivatives are analyzed in terms of total energy, electronic energy, core-core repulsion energy, ionization potential, electron affinity, energy gap, heat of formation, dipole moment, net charges, bond order and charge density maps (HOMO and LUMO).

The substituents effect on geometry, energetics and relative stability of the studied derivatives are also analyzed.