MO Theory for TM Complexes

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MO Theory for TM Complexes

Course information:

All the information you need for this course will be accessible from this site.

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The recommended text for this course:

Group Theory for Chemists, Kieran C. Molloy, Harwood Publishing, Chichester, 2004.

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Recommended Revision before the Lectures Start

(updated for 2024)
  1. I will assume you have studied symmetry and character tables previously
  2. bring the flow chart and a set of character tables to each lecture
  3. I strongly recommend revising the Chem202: Symmetry and Bonding course!
  4. it will be good to know how to visualise the results of a quantum chemical calculation, visit Chem 307 Comp lab 1 if you need a reminder

Lecture 1: Revision MO diagram of Water

(updated for 2024)
  1. notes for the lecture: pdf
  2. slides from the lecture pdf
  3. resources related to this lecture
    • Reading: Part 3: Ch7 H2O Linear or Angular? from Group Theory for Chemists

Lecture 2

(updated for 2024)
  1. notes from the lecture:pdf
  2. slides from the lecture for printing: pdf
  3. resources related to this lecture
    • Chapter 13 "complexes with two metal atoms" from Metal-Ligand Bonding by Rob Janes and Elaine Moore, The Open University, Milton Keynes, 2004
    • Article in C&EN News (the American Chemical Society magazine) Sept 2005 on the M-M quintuple bond link
    • "Synthesis of a Stable Compound with Fivefold Bonding Between Two Chromium(I) Centers" by T. Nguyen, A.D. Sutton, M. Brynda, J.C. Fettinger, G.J. Long, P.P. Power, Science, 2005, 310(5749), p844-847 DOI:10.1126/science.1116789.
    • "Reaching the Maximum Multiplicity of the Covalent Chemical Bond" by B.O. Roos, A.C. Borin, and L. Gagliardi, Angewandte Chemie Int. Eng. Ed, 2007, 46, p1469-1472, DOI:10.1002/anie.200603600.
    • "Does the metal- metal sextuple bond exist in the bimetallic sandwich compounds Cr2(C6H6)2, Mo2(C6H6)2, and W2(C6H6)2?" by Z. Sun , H.F. Schaefer III, Y. Xie , Y. Liu & R. Zhong, Mol. Phys., 2013, 111(16-17), p2523-2535, DOI:10.1080/00268976.2013.798434.
    • linking molecular MO diagrams to solid state molecular orbitals: "How Chemistry and Physics Meet in the Solid State" by R. Hoffmann, Angewandte Chemie Int. Eng. Ed, 2003, 26(9), p846-878 DOI: 10.1002/anie.198708461.

Lecture 3

(updated for 2024)
  1. notes from the lecture:pdf
  2. slides from the lecture for printing: pdf
  3. resources related to this lecture
    • Chapter 9 "Octahedral Complexes" from Group Theory for Chemists
    • Chapters 1-4 and Chapters 8-10, on Crystal field theory and MO theory of TM complexes from Metal-Ligand Bonding by Rob Janes and Elaine Moore, The Open University, Milton Keynes, 2004
    • Chapter 10: Coordination Chemistry II: Bonding Inorganic Chemistry (4th Edition) Gary Miessler and Donald Tar, Prentice Hall, Boston, 2011

Lecture 4

(updated for 2024)
  1. notes from the lecture:pdf
  2. slides from the lecture for printing: pdf
  3. resources related to this lecture
    • animations of the MOs for WCl6 good!
    • view the MOs of WCl6 for yourself, download the checkpoint file for pop_wcl6_opt_freq.fchk. Your browser may try to treat this as a text file, remove the .txt extension and open in gaussview or Avagadro
    • more examples are available here, how to get Avagadro is also explained.

Lecture 5

(updated for 2024)
  1. notes from the lecture:pdf
  2. slides from the lecture for printing: pdf
  3. in-class model answers pdf
  4. resources related to this lecture
    • view MOs of trans-CoCl2(NH3)4 yourself, pop_cocl2nh3_trans_opt_freq.fchk
    • more complicated than you might think, view the MOs of cis-CoCl2(NH3)4 yourself, pop_cocl2nh3_cis_opt_freq.fchk
    • run a calcualtion to visualise the MOs of ML4 yourself!
    • view the MOs of [Pd(NH3)4]2+ yourself, pop_pdnh34_opt_freq.fchk.
    • or view the MOs of [PdCl4]2- yourself, pop_pdnh34_opt_freq.fchk
    • some articles related to [Pd(NH3)4]2+
    • "Palladium(II) and platinum(II) oxamate complexes as potential anticancer agents: Structural characterization and cytotoxic activity", Willian Oliveira, Marinez da Costa, Ana Fontes, et al., Polyhedron, Vol 76, (2014), p16–21, doi:10.1016/j.poly.2014.03.049
    • "Selective hydrogenation of acetylene over Pd/Fiberglass catalysts: Kinetic and isotopic studies", Yuliya Gulyaeva, Vasily Kaichev, Vladimir Zaikovskii, et al. Applied Catalysis A-General, Vol 506 (2015), p197-205, doi:10.1016/j.apcata.2015.09.016
    • "Tetra−ammineplatinum(II) dichloride ammonia tetra−solvate", T. Grassl and N. Korber, Acta Cryst. (2014) E70, i32, doi:10.1107/S1600536814012343. [Pt(NH3)4]Cl2∙4NH3, was crystallized in liquid ammonia from the salt PtCl2.

Lecture 6

(updated for 2024)
  1. notes from the lecture:pdf
  2. slides from the lecture:pdf
  3. resources related to this lecture

The assignment

(updated for 2024)
  • assignment
  • due in 5pm on Fri 11th October to chemistry reception boxes
  • Handwriting and diagrams should be neat and tidy. Clearly communicating your science is important. Marks are allocated for clarity.
  • I will also accept chemdraw diagrams, but make sure they are distinctive so I can be sure you have not copied and pasted them from somewhere else.
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