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Chemistry LibreTexts

Solutions 6

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  • Q1:

    a). Lowest energy MO:

    b). Highest energy MO:

    This can changes based on the basis set used.

    c). Lowest energy \( \pi\) MO:


    1. The lowest MO has density around the individual carbon atoms, like a superposition of s-orbitals; this means this MO is really a combination of non-bonding 1s atomic orbitals. There are no nodes, but the probability densities between the carbon are low.
    2. The highest MO has density shifted away from between the carbon atoms, outward from the ring and away from all nuclei.
    3. The lowest \(\pi\) orbital has density above and below the plane of the carbon ring, delocalized over all the carbons.


    The lowest MO has an energy of -11.3 hartrees which is -7046 kJ/mol.

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