Application Delocalization Energy

We have already obtained solutions for localized ground-state ethylene leading to the energy F = 2 z -h 2(3, In looking at allyl. the next more complicated case, we can regard it as an isolated double bond between two carbons to which an. y/z carbon is attached. 

In molecular orbital tcnninology. the hybrid might be represented by one structure with delocalized tt electrons spread over the sigrna-bonded framework 

Write the secuhtr matrix for localized buta-1.2-dierie 

Calculate the delocalization energies of the positive ion, free radical, and negative ion of the allvl model. 

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The most important results of the linear free energy equations in this study (Table IV) are the applications to which they can be used. For a new free radical initiator, belonging to any of the four radical forming reactions of this study, equation 6 should be useful to predict the rate of decomposition with reasonable accuracy. All that is needed is an HMD calculation to obtain the pi-delocalization energy for the radical formed in the reaction (R ) and an estimate of the steric A values for groups bonded to the central carbon of R. ... 

Ab initio electron correlated calculations of the equilibrium geometries, dipole moments, and static dipole polarizabilities were reported for oxadiazoles <1996JPC8752>. The various measures of delocalization in the five-membered heteroaromatic compounds were obtained from MO calculations at the HF/6-31G level and the application of natural bond orbital analysis and natural resonance theory. The hydrogen transfer and aromatic energies of these compounds were also calculated. These were compared to the relative ranking of aromaticity reported by J. P. Bean from a principal component analysis of other measures of aromaticity <1998JOC2497>. 

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