Aromaticity Index Can Predict and Explain the Stability of Polycyclic Conjugated Hydrocarbons

2005 ◽  
Vol 136 (6) ◽  
pp. 1037-1054 ◽  
Author(s):  
Haruo Hosoya
Keyword(s):  
Aromaticity Index ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons ◽  
The Stability

scholarly journals Verifying the PCP-rule by five-center bond indices

2009 ◽  
Vol 74 (5) ◽  
pp. 549-554 ◽  
Author(s):  
Jelena Djurdjevic ◽  
Ivan Gutman ◽  
Robert Ponec
Keyword(s):  
Membered Ring ◽  
Energy Effect ◽  
Conjugated Hydrocarbons ◽  
Cyclic Conjugation ◽  
Bond Indices ◽  
Polycyclic Conjugated Hydrocarbons

According to the recently discovered PCP-rule, the (stabilizing) energy- effect of the cyclic conjugation in the 5-membered ring of acenaphthyleneand fluoranthene-type polycyclic conjugated hydrocarbons increases with the number of phenyl-cyclopentadienyl (PCP) fragments present in the molecule. It is now shown that the validity of the PCP-rule is also supported by the 5-center bond indices, an independent quantitative theoretical measure of cyclic conjugation in 5-membered rings.

A theoretical study on a series of polycyclic conjugated hydrocarbons—dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity

2019 ◽  
Vol 7 (22) ◽  
pp. 6721-6727
Author(s):  
Hang Yin ◽  
Daoyuan Zheng ◽  
Yan Qiao ◽  
Xiaofang Chen
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study ◽  
Energy Gap ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons

A multi-dimensional relationship founded on the targeted [N] number, the energy gap (Eg) and the aromatic degree was constructed for predicting cyclobutadienoid-containing dinaphthobenzo[1,2:4,5]dicyclobutadienes (DNBDCs) with better charge transport properties.

scholarly journals Extremal octagonal chains with respect to the spectral radius

2018 ◽  
Vol 34 ◽  
pp. 356-372 ◽  
Author(s):  
Xianya Geng ◽  
Shuchao Li ◽  
Wei Wei
Keyword(s):  
Spectral Radius ◽  
Characteristic Polynomials ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons ◽  
Chain Graphs

Octagonal systems are tree-like graphs comprised of octagons that represent a class of polycyclic conjugated hydrocarbons. In this paper, a roll-attaching operation for the calculation of the characteristic polynomials of octagonal chain graphs is proposed. Based on these characteristic polynomials, the extremal octagonal chains with n octagons having the maximum and minimum spectral radii are identified.

Resonance Topology and Related Aspects of Fluoranthenoid / Fluorenoid and Indacenoid Hydrocarbon Radicals

2002 ◽  
Vol 57 (8) ◽  
pp. 650-660 ◽  
Author(s):  
Gordon G. Cash ◽  
Jerry Ray Dias
Keyword(s):  
Free Radicals ◽  
Free Radical ◽  
Resonance Structures ◽  
Conjugated Hydrocarbons ◽  
Hydrocarbon Radicals ◽  
Polycyclic Conjugated Hydrocarbons

Data on the number of resonance structures of free radical polycyclic conjugated hydrocarbons are tabulated and studied. The first examples of fluoranthenoid / fluorenoid and indacenoid polyradical systems are presented. Some comparative generalizations between benzenoid free radicals and fluoranthenoid / fluorenoid and indacenoid polyradical systems are formulated. For example, there is a tendency of these latter even-carbon nonalternant hydrocarbons to have fewer radical isomers compared to the former alternant hydracarbons. Examples where Fowler's leapfrog algorithm identifies the more stable fluorenoid anion and indacenoid dianion isomer are presented.

On the extension of the Hückel rule to polycyclic non-alternant conjugated hydrocarbons

1976 ◽  
Vol 54 (11) ◽  
pp. 1789-1794 ◽  
Author(s):  
I. Gutman ◽  
N. Trinajstić
Keyword(s):  
Electron System ◽  
The Other ◽  
Conjugated Hydrocarbons ◽  
General Rules ◽  
Stabilizing Effect ◽  
Hückel Rule ◽  
Polycyclic Conjugated Hydrocarbons ◽  
Theoretical Considerations ◽  
Conjugated Molecule

General rules for aromatic stability of non-alternant polycyclic conjugated hydrocarbons are obtained using graph–theoretical considerations. Every pair of odd-membered rings contained in the conjugated molecule has a stabilizing effect if one ring is of the size 4N + 1 and the other of the size 4N + 3. If both rings are of the size 4N + 1 or 4N + 3, a destabilizing effect occurs. This conclusion holds both for fused and disjointed rings. The π-electron System is said to be relatively more stable if the number of (4N + l)-membered rings is equal to the number of (4N + 3)-rings.

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