We consider a singlet excited state of polyene where the bond lengths take different values from those of the ground state for stabilization, and determine a relation between bond length R and bond order P for this “deformed” excited state. First, we roughly estimate the bond lengths of the deformed excited state of hexatriene, in terms of a harmonic oscillator model. Secondly, we make a refined estimation on undecapentaene by the ASMO-SCF-CI method for π-electrons. Thirdly, a new type of relation between R and P is derived for the deformed excited state by modifying Coulson's type of relation, and the values of its parameters are reasonably determined.
No takes yet. Share an insight, caveat, or question.
Nakachi et al. (1977) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: