Molecular Orbital Worksheet
Molecular Orbital Worksheet Key
1. Draw appropriate MO diagrams for the diatomic molecules Si2 and SO+. For each,
determine the bond order and whether the molecule is paramagnetic or diamagnetic.
Si2
AO MO AO
3p(* ______
3p(* ______ ______
3p _(__ _(__ ____ _(__ _(__ ___ 3p
3p( _______
3p( ___((___ ___((____
3s(*___((___
3s ___((__ ___((___ 3s
3s( ___((____
Bond order = ½ (6-2)= 2
All the electrons are paired, the molecule is diamagnetic
SO+.
AO MO AO
3p(* ______
3p(* ___(___ ______
2p _((__ _(__ __(__ _(__ _(__ _(__ 3p
3p( ___((___ ___((____
3p( ___((____
3s(*___((___
2s ___((__ ___((___ 3s
3s( ___((____
Bond order = ½ (8-4)= 2
Not all the electrons are paired, the molecule is paramagnetic
2. Draw the four π-molecular orbitals for the molecule butadiene, drawn below. Label
the four orbitals as bonding, non-bonding or antibonding. Which of the four orbitals
are occupied? Which is the LUMO and which is the HOMO?
[pic]
3. Draw the six π-molecular orbitals for benzene, label them as bonding non-bonding or
antibonding. Which are occupied?
MO Rules for Benzene
➢ Six overlapping p orbitals must form six molecular orbitals
➢ Three will be bonding, three antibonding
➢ Lowest energy MO will have all bonding interactions, no nodes
➢ As energy of MO increases, the number of nodes increases
➢ System symmetric so 2 pairs of degenerate orbitals
[pic]
6 atomic orbitals - 6 molecular orbitals
System symmetric so 2 pairs of degenerate orbitals
[pic]
➢ The six electrons fill three bonding pi orbitals.
➢ All bonding orbitals are filled (“closed shell”), an extremely stable arrangement (AROMATIC STABILIZATION).
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