Scientific publications
Other affiliations: University of Namur
Jean‐Marie André
J. Delhalle
International Journal of Quantum Chemistry
Abstract In the framework of our study of the changes of the electric polarizability upon substituting heteroatomic linkages in conjugated hydrocarbon backbones, we have been led to examine the relative stability of eight compounds isoelectronic to the all‐ trans octatetraene using the Cox and Pilcher concept of stabilization energy ( SE ), SE = Δ H a – Σ N AB E AB , where Δ H a is the heat of atomization of the species under consideration and the E AB 's are bond‐energy terms. Full geometry optimizations at the 4‐31G level have been performed to obtain the equilibrium geometries needed to deduce reliable semiempirical heats of formation from appropriate isodesmic processes. Some of the compounds containing the CHN and NN groups have electric polarizabilities and stabilization energies comparable to octatetrene.
