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than in ethylene (071), suggesting lower basicity Since the two factors are in opposition, one might expect that the basicity will be similar, perhaps slightly greater than that of ethylene (c) Attack by a nucleophile will be directed to the part of the LUMO which has the largest coe cient, in this case, atom 6 Atom 4 is second Acidity in the Lewis sense relative to ethylene is governed by the relative energy of the LUMO and by the relative magnitudes of the largest coe cients The LUMO is much lower, suggesting signi cantly greater acidity Again, the largest coe cient (055) is smaller than in ethylene (071), suggesting lower acidity Although the two factors are again in opposition, one might expect that the large energy di erence will dominate and that the acidity will be greater than that of ethylene.



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(In fact, it is extremely di cult to do a nucleophilic attack on ethylene) (d) The energy of the p p excitation in SHMO theory is just the di erence of the LUMO and HOMO orbital energies, 0X961j j The ``n'' orbital is a nonbonding orbital on oxygen which lies in the plane of the molecule and is not part of the p system Its energy is that of a p orbital on a monocoordinated oxygen, 0X97j j Since the n orbital is lower than the highest occupied p orbital, the excitation should have lower energy than the n p excitation so the p p state will be lower in energy than the n p state (e) The bond order of the C2 C3 bond is 2 0X53 0X45 2 0X25 0X15 2 0X12 0X55 0X53.





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The total electron population on atom 1 is 2 0X57 2 2 0X49 2 2 0X45 2 1X535 Since a monocoordinated oxygen atom is neutral with one electron in the p system, the net charge is 1 1X535 0X535.

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(2.2)

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