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A quantified resonance theory and its relation with MO — excited state behaviour of conjugated hydrocarbons and heteroconjugate molecules
Authors:Yang Pipeng
Institution:(1) Department of Chemistry, Yunnan University, Kunming, People's Republic of China
Abstract:Summary Quantified resonance theory (QRT) involving the use of weight has been applied successfully to ionization potential, electron affinity, energy of the lowest pgr rarr pgr* transition, charge density and bond order in excited state for alternant and nonalternant hydrocarbons and heteroconjugate molecules. A number of close relations between QRT and HMO or PMO are found. QRT naturally leads to the frontier orbital theory results, and the ldquonatural hypsochromic shiftrdquo in electronic spectra of fulvenes is also explained satisfactorily.
Keywords:Resonance theory  Resonance energy  Bond order  Charge density  Resonance structures
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