Different types of approximate
calculation yield
fundamentally similar shapes, especially with respect to arrangement
of nodes.
For the qualitative purposes of Chem 125 we are interested in the
similarities rather that in the differences of detail.
in less than 1 minute on a laptop contoured where e-density would be 0.001 e/Å3 |
when it was a real accomplishment using room-filling computers contoured where e-density would be 0.07 e/Å3 |
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π* LUMO Leftovers; This LUMO |
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The difference in relative
"size" of 2pC and 2pO
is somewhat exaggerated, because the O function increases in density
much more rapidly as it approaches the nucleus. If they made equal
contributions to the MO, the O would look smaller, but not this much
smaller. Compare with their relative sizes in the π MO, two rows below, where the O/C ratio is
reversed. |
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in-plane 2pO slightly contrast with
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Mostly 2pO contrast with |
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2pO with minor contrast with |
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of two σCH p bonding contrast with |
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of two σCH with minor contrast with |
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mostly 2sO |
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Organic Chemist's Book of Orbitals Academic Press, 1973 |
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