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Electronic Structure and Symmetry in Conjugated π‐Electron Systems
Author(s) -
Alemany Pere,
Casanova David,
Dryzun Chaim
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201101329
Subject(s) - symmetry (geometry) , atomic orbital , electronic structure , symmetry operation , hamiltonian (control theory) , molecular symmetry , ab initio , physics , molecule , theoretical physics , molecular orbital , conjugated system , electron , quantum mechanics , computational chemistry , chemistry , mathematics , geometry , nuclear magnetic resonance , mathematical optimization , polymer
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.