Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (01): 77-81.doi: 10.3866/PKU.WHXB19940118

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A Quantifide Resonance Theory and its Relation to Mo——Excited State Behaviour of Odd Conjugated Hydrocarbons

Yang Pi-Peng   

  1. Department of Chemistry, Yunnan University, Kunming 650091
  • Received:1992-06-08 Revised:1992-10-15 Published:1994-01-15
  • Contact: Yang Pi-Peng

Abstract:

Quantified resonance theory (QRT) involving the use of weighting has been applied to ionization potential, electron affinity, energy of the lowest π→π~* transiton, charge density and bond order in excited state for odd π hydrocarbon radicals, anions and cations, the QRT results are in remarkable agreement with HMO, the heteroatom effects on these properties obtained by QRT are in full accord with PMO. Moreover QRT gives a simple rule for estimating whether odd nonalternant hydrocarbons containing a 5-or 7-membered ring have NBMO or not.

Key words: Resonance theouy, Reonance structures, Excited state