Polycyclic conjugated hydrocarbon

Dias, J.R. (1999). Directed toward the Development of a Unified Structure Theory of Polycyclic Conjugated Hydrocarbons the Aufbau Principle in Structure/Similairty Studies. J.Chem.lnf. 

Randic, M. (1989). Aromaticity in Polycyclic Conjugated Hydrocarbons Dianions. J.Mol.Struct (Theochem), 185, 249-274. 

Dias, J.R. (1999) Directed toward the development of a rmified structure theory of polycyclic conjugated hydrocarbons the Aufbau principle in structure/ similarity studies. /. Chem. Inf. Comput. Sci., 39, 197-203. 

Randic, M. (2003a) Aromaticity of polycyclic conjugated hydrocarbons. Chem. Rev., 103, 3449-3605. 

We continue this review with a discussion of local aromaticities estimated by EC values in comparison with other methods. Among the many pubhshed approaches to this problem, pioneered by Oskar Polansky (Polansky and Derflinger 1967 Monev et al. 1981) which were presented in Part 6 of our series, entitled Partitioning of u-electrons in rings of polycyclic conjugated hydrocarbons. 

Several polycyclic conjugated hydrocarbons (Clar 1964) of chemical interest (in addition to the carbon cluster C q) are described above in this chapter. In the next chapter, some aspects of the difficult task of classification of chemical graphs are explained. These classifi— cations/explanations account for aU the conjugated hydrocarbons in Sections 1.3—1.7, and also for the carbon cluster (Sect. 1.8). 

BrunvoU J, Cyvin BN, Cyvin SJ (1993a) Isomers of Polycyclic Conjugated Hydrocarbons With Arbitrary Ring Sizes - Generation and Enumeration. Computers Chemistry 17 291... 

Cyvin SJ, Cyvin BN, BrunvoU J (1993c) Polycyclic Conjugated Hydrocarbons with Arbitrary Ring Sizes. J Mol Struct 300 9... 

Dias JR (1984b) A Periodic Table for Polycyclic Aromatic Hydrocarbons — 4 — Isomer Enumeration of Polycyclic Conjugated Hydrocarbons — 2. J Chem Inf Comput Sci 24 124... 

M. Randic, rc-Electron currents in polycyclic conjugated hydrocarbons of decreasing aromatic character and novel structural definition of aromaticity. Open Org. Chem. J. 5 (Suppl. 1-M2) (2011) 11-26. 

A. T. Balaban and M. Randic, Partitioning of jc-electrons in rings of polycyclic conjugated hydrocarbons Part 6. Comparison with other methods for estimating the local aromaticity of rings in polycyclic benzenoids, J. Math. Chem. 37 (2005) 443-453. 

M. Randic, D. Plavsic, and N. Trinajstic, Aromaticity in polycyclic conjugated hydrocarbon dianions, THEOCHEM.—J. Mol. Struct. 54 (1989) 249-274. 

M. Randic, M. Novic, M. Vracko, D. Vukicevic, and D. Plavsic, x-Electron currents in polycyclic conjugated hydrocarbons Coronene and its isomers having five and seven member rings, Int. J. Quantum Chem. 112 (2012) 972-985. 

M. Randic, Graph theoretical approach to jc-electron currents in polycyclic conjugated hydrocarbons, Chem. Phys. Lett. 500 (2010) 123—127. 

Conjugated circuits play the central role in three rather important topics of polycyclic conjugated hydrocarbons (i) definition and expressions of resonance energy, (ii) generalization of the Hiickel 4n + 2 rule of aromaticity, and (iii) calculation of K electron ring currents. In the next three sections, we will address these three topics. 

Kekule valence structures continue to offer an alternative basis for description of benzenoid and non-benzenoid conjugated hydrocarbons, which complements characterization of molecules by quantum chemistry, which tends almost exclusively to consider molecular orbital approaches as the frame for discussion of molecular properties. We have already seen applications of conjugated circuits (which are extracted from individual Kekule valence structures) for clarification of the notion of aromaticity in polycyclic conjugated hydrocarbons and characterization of the relative magnitudes of molecular resonance energies and will also later consider the use of conjugated... 

We introduce the topic of renormalization in chemistry by considering calculation of ring currents in polycyclic conjugated hydrocarbons based on the conjugated circuit model. 

---