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Prof. Pere Alemany, Dr. David Casanova and Dr. Chaim Dryzun Electronic Structure and Symmetry in Conjugated π-Electron Systems Chemistry - A European Journal 17

Version of Record online: 8 DEC 2011 | DOI: 10.1002/chem.201101329

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Continuous symmetry measures for the Hamiltonian, the molecular orbitals, or the electron density obtained from a simple Hückel model for molecules with conjugated π-electron systems reveals the basic relations between their symmetry and electronic structures. Ab initio calculations confirm these relations, and allow a much more accurate description of the influence of symmetry-breaking perturbations on the electronic structure (see figure).

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