Abstract
The main result of the present work is the proof that among acyclic polyenes C n H n+2, the linear isomer H2C=(CH) n−2=CH2 has maximal HMO π-electron energy. The 1,1-divinyl isomer (H2C=CH)2C(CH) n−6=CH2 has maximal π-energy among branched acyclic systems. Among trees withn vertices, the star has minimal energy. A number of additional inequalities for HMO total π-electron energy of acyclic conjugated systems are proved.
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Gutman, I. Acyclic systems with extremal Hückel π-electron energy. Theoret. Chim. Acta 45, 79–87 (1977). https://doi.org/10.1007/BF00552542
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DOI: https://doi.org/10.1007/BF00552542