Theoretical Study of the Molecular Geometries, Electronic and Thermodynamic Properties of Chlorinated Dipyrido‐(3,2‐a:2′,3′‐c)‐Phenazine

Abstract

Theoretical study of the molecular geometries, electronic and thermodynamic properties of dipyrido‐(3,2‐a:2′,3′‐c)‐phenazine (dppz) was carried out in the gas phase under standard conditions using PM6 Hamiltonian in semiempirical model. Effects of chlorine substituents on these properties were also investigated. The results showed that all the electronic and thermodynamic properties investigated were affected by the number and relative position of chlorine substituents. Variations in some properties are not significant for some isomeric congeners, having the same number of chlorine substituents, while a number of properties showed general variation with both the number and position of chlorine substituents. Successive addition of one chlorine atom after the other at adjacent position to the last chlorine substituent increases the total energy by 241 eV and decreases the LUMO‐HOMO gap by an average value of 0.124 eV. Geometry and energy optimization show that all the molecules considered are planar.