W2013CHM2311 Part 5 Notes

Since they are singly occupied we end up with 2 e in

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Unformatted text preview: reatment of this type of species will begin by focusing on some organic chemistry examples. Ethylene (C2H4): The unhybridized p- orbitals on the two carbon atoms will overlap side- to- side to form one π MO and one π* MO. ↳  Since they are singly occupied we end up with 2 e- in the π MO. H C C H H H H H C C H H Organic Molecules with π- Bonding Computa0onally determined molecular orbitals of ethylene. Rela0ve energies are given in eV. 4.01 (b3u) 5.79 (b2u) 1.45 (b3g) 5.56 (b1g) - 10.55 (b1u) 5.08 (ag) - 14.30 (ag) - 15.79(b3u) - 21.89 (b2u) - 33.15 (ag) - 11.83 (b1g) 4.40 (b2u) Organic Molecules with π- Bonding In order to make an MO diagram, the orbitals need to be ordered in terms of energy and then the electrons included. L UM O π * 5.79 (b2 u) 5.56 (b1 g) 5.08 (ag) 4.40 (b2 u) 4.01 (b3 u) 1.45 (b3 g) HOM O π -10.55 (b1 u) The Hückel Molecular Orbital (HMO) method is a simple LCAO MO method for determining energies of molecular orbitals of π- ele...
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