Department of Chemistry   University of Oxford

BONDING IN MOLECULES 1

Dr. P. Mountford

Michaelmas Term - Second Year

These four lectures (in conjunction with the "Bonding in Molecules II" lecture course - see later in the 2nd year) provide a basis for analysing the shapes, properties, spectra and reactivity of a wide range of molecules and transition metal compounds. The topics that will be covered are as follows:

The essentials of molecular orbital theory

1. The requirements for a good theory of bonding
2. The orbital approximation
3. The nature of molecular orbitals
4. The linear combination of atomic orbitals (LCAO) approach to molecular orbitals

Diatomic molecules: H2+, H2 and AH

5. The wave functions for H2+, and H2 using an LCAO approach
6. MO schemes for AH molecules (A = second period atom, Li to F)

Symmetry and molecular orbital diagrams for the first row hydrides AHn,

7. The use of symmetry in polyatomic molecules
8. MO treatment of AH2 (C2v)
9. MO diagrams for AH3 (C3v)
10. MO diagrams for AH4 (Td)

The use of Walsh diagrams in exploring molecular shapes

11. The shapes of AH2 molecules
12. The bonding and shapes of H3+ and H3-: 3c-2e and 3c-4e bonds

Photoelectron spectroscopy and experimental energy levels

13. Photoelectron spectroscopy and "experimental" MO diagrams
14. Photoelectron spectra of AHn molecules

Molecular orbital diagrams for hypervalent molecules

15. The bonding in XeF2(and CO2 as an introduction)
16. 12-electron main group octahedral systems: SF6 as an example
17. 8-electron main group octahedral systems: [C(AuPR3)6]2+ as a relative of CH62+

 

Bibliography

General reading

  1. Jean, Volatron and Burdett; An Introduction to Molecular Orbitals (OUP)
  2. Murrell, Kettle and Tedder: The Chemical Bond (Wiley)
  3. McWeeny: Coulson's Valence (OUP)
  4. DeKock and Gray: Chemical Structure and Bonding (Benjamin)
  5. Burdett: Molecular Shapes (Wiley)

More specialized reading

  1. Albright, Burdett and Whangbo: Orbital Interactions in Chemistry (Wiley)
  2. Balhausen and Gray: Molecular Electronic Structures (Benjamin-Cummings)
  3. Streitweiser: Molecular orbital theroy for Organic Chemists (Wiley)
  4. Yates: Hückel Molecular Orbital Theory (Academic Press)
  5. Fleming: Frontier Orbitals and Organic Chemical Reactions (Wiley)
  6. Heilbronner and Bock: The HMO model and its Applications (Verlag)
  7. Albright and Burdett: Problems in Molecular Orbital Theory (OUP)
  8. Figgis: Introduction to Ligand Fields (Interscience)
  9. Larsen and La Mar The angular overlap model J. Chem. Ed.1974, 51 633.


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