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- W1864986055 abstract "We present a graph theoretical approach to Möbius systems, extending the concept of conjugated circuits to cyclic arrays that involve a single phase inversion. The approach can be applied without difficulty to polycyclic systems, justifying validity of the 4n rule beyond the narrow class of monocyclic systems. One obtains expressions for the resonance energy of Möbius systems that frequently allow an assessment of the relative stabilities among different systems without use of a full numerical analysis. Given reliable computations allowing one to select parameters, the approach could be used quantitatively; however, its important value is at the conceptual level. It offers insights into structural components contributing to the molecular stability for some ground-state organic systems as well as to the factors that govern numerous chemical reactions. In this paper we have analyzed a dozen conjugated alternant hydrocarbons having 4-, 6-, and 8-membered rings and found the most stable Möbius system for each parent hydrocarbon. The analysis consists in enumeration of conjugated circuits of size 4n + 2 and 4n, discriminating between the conjugated circuits involving a phase inversion and those that do not." @default.
- W1864986055 created "2016-06-24" @default.
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- W1864986055 date "1986-03-10" @default.
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- W1864986055 title "A graph theoretical approach to M�bius systems in organic chemistry" @default.
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- W1864986055 doi "https://doi.org/10.1002/qua.560300719" @default.
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