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On the Spectacular Structural Isomorphism between CnHs Monoradical and Cn+sHs+3 Diradical Benzenoid Hydrocarbons: From Reactive Intermediates to Vacancy (Hole) Defects in Graphite
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Abstract
The formula/structure informatics of monoradical and diradical benzenoid hydrocarbons that are potential reactive intermediates is studied. Some new enumeration and structural results with analytical expressions are presented. The topological paradigm and one-to-one correspondence between the monoradical and diradical constant-isomer series is demonstrated. Constant-isomer benzenoid monoradicals of the formula CnHs have a one-to-one correspondence in isomer number and topology to constant-isomer diradicals of the formula Cn+sHs+3. Some electronic properties of benzenoid radicals are delineated. Excising out a monoradical or diradical benzenoid carbon molecule from a perfect hexagonal graphite layer leaves a matching monoradical or diradical vacancy hole defect called an antimolecule; this observation can be generalized to include excising out all nondisjoint and obvious benzenoid polyradicals from a perfect (Kekuléan) hexagonal graphite layer. It is shown that the characteristics of graphite vacancies (antimolecules) can be deduced from knowledge about the carbon molecules removed in their formation.
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This article has been cited by 1 ACS Journal articles (1 most recent appear below).
Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects
Jerry Ray DiasThe Journal of Physical Chemistry A2008 112 (47), 12281-12292Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects
Jerry Ray DiasThe Journal of Physical Chemistry A2008 112 (47), 12281-12292While the literature on coronoid hydrocarbons is comprehensively surveyed, new enumeration results on select coronoid classes are presented. The first examples of Kekuléan polycyclic (even-carbon) alternant hydrocarbons with doubly degenerate zero ...
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History
- Published In Issue April 10, 2008
- Received December 3, 2007
Revised January 23, 2008
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