In this article, we model the motion of benzene along the Kekulé vibrational coordinate to simulate the nuclear dynamics and electron density dynamics in the electronic ground state. Details of the change of core, valence, and π electrons are determined and analyzed. We show how the ...
The history of Kekule realized the ring structure of the benzene molecule was an anecdote..That was in 1864, he taught at the University of Ghent in Belgium, one night, he dozed off in the den in front of the fireplace.the carbon atoms and molecules began to dance in illusion and a ch...
The electronic structures of non-Kekulé isoelectronic molecules 1,3,5-trimethylenebenzene (TMB) and 1,3,5-triaminobenzene trication (TAB are discussed by means of the ab initio molecular orbital (MO) method in the unrestricted Hartree—... K Yoshizawa,M Hatanaka,A Ito,... - 《Chemical Ph...
The history of Kekule realized the ring structure of the benzene molecule was an anecdote..That was in 1864, he taught at the University of Ghent in Belgium, one night, he dozed off in the den in front of the fireplace.the carbon atoms and molecules began to dance in illusion and a ch...
The kekulene molecule is a cyclically organized benzene ring in the shape of a doughnut and is the very first example of such a conjugated macrocyclic compound. Due to its structural characteristics and molecular characterizations, it serves as a great model for theoretical ...
The localized model, as embodied by Clar's aromatic sextets, suggests that the ring currents arise from localized rings (Figure 1 top right), and that the inner protons should be deshielded, as in benzene. Experiments showed that the inner protons are deshielded and resonate at δ>7ppm. ...