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Perimeter Topology of Benzenoid Polycyclic Hydrocarbons.
ChemInform, 2005The equivalence of the perimeter topological equations derived by Dias and the 13 possible modes of hexagon adjacency in fused benzenoid systems subsequently presented by Cyvin, Gutman, and collaborators is shown. The aufbau principle for generation of all fused total resonant sextet (TRS) benzenoid hydrocarbons is proved.
Jerry Ray Dias
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Nonplanarity Index for Fused Benzenoid Hydrocarbons
Polycyclic Aromatic Compounds, 2014The sparse data on nonlanarity of fused polycyclic aromatic hydrocarbons (PAHs) is brought into focus with this critical review. The Sander and Wise thickness index is advocated as a quantitative measure of nonplanarity for PAHs. Some rules for determining the relative degrees of nonplanarity are formulated.
Jerry Ray Dias
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Resonance energies of benzenoid hydrocarbons
Journal of the American Chemical Society, 1977openaire +3 more sources
Embedding in Benzenoid Hydrocarbons
Journal of Chemical Information and Computer Sciences, 1996Using the embedding scheme and a rule we proposed previously, in this work we discuss common eigenvalues and their degeneracies in benzenoid molecular graphs.
Jun Liu, Yuansheng Jiang
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Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons
The Journal of Physical Chemistry A, 2017The Clar aromatic sextet theory can provide a qualitative description of the dominant modes of cyclic π-electron conjugation in benzenoid molecules and of the relative stability among a series of isomeric benzenoid systems. In a series of nonplanar fully benzenoid hydrocarbons, the predictions of the Clar theory were tested by means of several ...
Marija Antić +2 more
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On the Number of Benzenoid Hydrocarbons
Journal of Chemical Information and Computer Sciences, 2002We present a new algorithm which allows a radical increase in the computer enumeration of benzenoids b(h) with h hexagons. We obtain b(h) up to h = 35. We prove that b(h) approximately const.kappa(h), prove the rigorous bounds 4.789 < or = kappa < or = 5.905, and estimate that kappa = 5.16193016(8).
Markus, Vöge +2 more
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Giant Benzenoid Hydrocarbons. Superphenalene Resonance Energy
Polycyclic Aromatic Compounds, 1999Abstract We calculated molecular resonance energy for “0superphenalene”, a recently reported giant benzenoid which can be viewed as obtained from three fused “superbenzenes” (hexa-peri-hexabenzocoronenes). Using the Method of Conjugated Circuits we derived quantitative characterization of Clar's qualitative description of the considered benzenoids as ...
Randic, M., Guo, X. F.
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The Non-Benzenoid Aromatic Hydrocarbon Pentalene
Nature, 1948IT is an interesting fact that neitherjpentalene (1), nor heptalene (2), nor any derivatives of them have been definitely reported as being synthesized1 or found to occur naturally. Azulene (3) is, on the other hand, a substance which can be made by the established procedures of organic chemistry and it is known in Nature.
D P, CRAIG, A, MACCOLL
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Algebraic Kekulé Structures of Benzenoid Hydrocarbons
Journal of Chemical Information and Computer Sciences, 2004An algebraic Kekulé structure of a benzenoid hydrocarbon is obtained from an ordinary Kekulé structure by inscribing into each hexagon the number of pi-electrons which (according to this Kekulé structure) belong to this hexagon. We show that in the case of catafusenes, there is a one-to-one correspondence between ordinary and algebraic Kekulé ...
Gutman, Ivan +3 more
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