Hückel-Lewis projection method: a "weights watcher" for mesomeric structures.
A new approach to extract the coefficients and weights of Lewis structures from the Hückel wave function is designed: Hückel-Lewis projection (HL-P). The weights are obtained by projection on overlapping Lewis structures. This straightforward alternative to ab initio approaches is detailed and used on typical cases, including acrolein, allyl radical, pyrrole-like systems, and imidazolylidene. A trust parameter is defined and shown as a guide to retrieve the most important Lewis structures. The emblematic examples of butadiene and benzene are chosen to illustrate the use of this parameter.
Carissan
Yannick
Y
Institut des Sciences Moléculaires de Marseille (iSm2), Université d'Aix-Marseille I-CNRS, UMR 6263, 13397 Marseille Cedex 20, France.
Hagebaum-Reignier
Denis
D
Goudard
Nicolas
N
Humbel
Stéphane
S