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Tutorial 1

Molecular Orbital Theory


1
1. Define molecular orbital theory.
2. Define bonding and antibonding molecular orbitals.
3. Sketch the shapes of the following molecular orbitals: 1s, 1s, 2p and 2p.

4. Use the molecular orbital theory to explain why Be 2 does not exist.
5. Draw the MO diagram, write the electron configuration and calculate bond order
for these molecules. Also, decide whether the molecule is diamagnetic or
paramagnetic:
a. N2
b. F2
c. Ne2
6. Explain the significance of bond order.
7. Can bond order be used to compare the strengths of chemical bonds?
8. Draw MO diagram and write electron configurations for these species:
d. F2, F2 -, F2+
e. O2, O2 -, O22-, O2+, O22+
9. State the bond order for the species in Q5.
10. Arrange the following species in order of increasing stability: Li 2, Li2+, Li2-. Justify
your choice with a molecular orbital energy level diagram.

1. Sketch the constructive and destructive interactions of two 2p orbitals that


produce:
i) a sigma bonding and a sigma antibonding molecular orbital.
ii) a bonding and an antibonding pi molecular orbital.
2. For a nitrogen gas (N2) molecule:
i) State the HOMO and LUMO of the N2.
ii) Draw the orbital shape of the HOMO and LUMO of the N 2.
iii) Would the N-N bond length be increased or decreased if an electron is
removed from N2 to form N2+? Explain your answer.
3. Molecular orbitals are formed when atomic orbital overlap. Sketch the molecular
orbitals formed when atomic orbitals below interact.
i) Two 2py orbitals destructively.
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Tutorial 1
Molecular Orbital Theory

ii)
iii)

Two 2px orbitals constructively.1


One 2s orbital and one 2px orbitals.

4. Atomic orbitals can be linearly combined to produce bonding and antibonding


molecular orbitals. Draw the schematic diagram of the formation of molecular
orbital obtained when:
i) An s and a px atomic orbitals interact constructively,
ii) Destructive interaction of two py orbitals.
iii) Two pz orbital overlap.
5. Use the Molecular Orbital Theory to explain the statements below:
i) The bond (dissociation) energy of H2 is higher than that of H2+.
ii) Removing an electron strengthen O2 but weakens N2. Draw completely
labeled molecular orbitial energy level diagrams to substantiate your answer,
iii) Draw the LUMO and HOMO of N2.
6. Consider the molecule O2 and the ion O22-.
i) Construct and label the MO energy level diagram for O 2 and O22-. Include the
distribution of electrons,
ii) State the magnetism of O2 and O22-.
iii) In which species is the O O bond stronger, O 2 or O22-? Explain your
answer in terms of bond order. Is that bond longer or shorter?
iv) State the HOMO and LUMO for both O2 and O22-.
v) Draw the HOMO and LUMO diagrams.

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