title: Electronic structure and symmetry in conjugated π-electron systems.
abstract: The continuous symmetry measures (CSM) method has been used to study the π-electron systems for a diverse set of molecules, illustrating the capabilities of this new analytical tool to quantify the changes in the electronic structure of molecules upon symmetry breaking perturbations induced either by geometry modifications or chemical substitutions. The symmetry analysis applied to the Hamiltonian, the molecular orbitals or the electron density obtained from a simple Hückel model for these compounds reveals the basic relations between symmetry and the electronic structure. Calculation of continuous symmetry measures from ab initio calculations confirms these relations, allowing at the same time a much more accurate description of the influence of symmetry on the electronic structure of these compounds.
authors.affiliation: Departament de Química Física, Universitat de Barcelona, Martí i Franqués 1-11, 08028 Barcelona, Spain. p.alemany@ub.edu
authors.forename: Pere
authors.initials: P
authors.lastname: Alemany
authors.forename: David
authors.initials: D
authors.lastname: Casanova
authors.forename: Chaim
authors.initials: C
authors.lastname: Dryzun