Search results
Results from the WOW.Com Content Network
According to the rules expressed above, the phenanthrene molecule allows two different resonance structures: one of them presents a single circle in the center of the molecule, with each of the two adjacent rings having two double bonds; the other one has the two peripheral rings each with one circle, and the central ring with one double bond.
According to Clar's rule, [20] the resonance structure of a PAH that has the largest number of disjoint aromatic pi sextets—i.e. benzene-like moieties—is the most important for the characterization of the properties of that PAH. [21] Benzene-substructure resonance analysis for Clar's rule
Erich Clar (23 August 1902 – 27 March 1987) was an Austrian organic chemist, born in Hřensko, who studied polycyclic aromatic hydrocarbon chemistry. He is considered as the father of that field. [ 1 ]
Two different resonance forms of benzene (top) combine to produce an average structure (bottom). In organic chemistry, aromaticity is a chemical property describing the way in which a conjugated ring of unsaturated bonds, lone pairs, or empty orbitals exhibits a stabilization stronger than would be expected from conjugation alone.
It began with the Euler beta function model of Gabriele Veneziano in 1968 for a 4-particle amplitude which has the property that it is explicitly s–t crossing symmetric, exhibits duality between the description in terms of Regge poles or of resonances, and provides a closed-form solution to non-linear finite-energy sum rules relating s- and t ...
It can be described by 20 resonance structures or by a set of three mobile Clar sextets. In the Clar sextet case, most stable structure for coronene has only three isolated outer sextets as fully aromatic although superaromaticity would still be possible when these sextets are able to migrate into next ring.
Yet another method called the harmonic oscillator model of aromaticity (HOMA) [9] is defined as a normalized sum of squared deviations of bond lengths from the optimal value, which is assumed to be realized for a fully aromatic system. [10]
In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.