PS4 - Recommended reading: 4.7, 14 Ch 102 Problem Set 4...

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Recommended reading: 4.7, 14 Ch 102 Problem Set 4 Due: Tuesday, April 26, before class Problem 1 (20 points) The cyclopentadienyl anion (Cp - ) is a common ligand in organometallic compounds. One of the classic cyclopentadienyl compounds is the ‘sandwich’ complex, ferrocene (FeCp 2 , shown below), a common electrochemical reference compound ( ε Fe(II)/Fe(III) =0.641 V vs. normal hydrogen electrode). Fe Ferrocene Cyclopentadienyl anion H H H H H The aromatic π -system in Cp is of interest because it allows for interaction with metal orbitals. For this problem, use the D 5h character table included in the handout you received in class. a) Using the 5 carbon 2p z orbitals (z is perpendicular to the plane of Cp) as a basis set, determine the reducible representation. b) Reduce the representation to a sum of irreproducible representations. c) Sketch the 5 SALCs, label with Mulliken symbols, and draw a partial MO diagram comprising of the π -system of Cp. Indicate all nodes. Note: clearly define your axes. Include a drawing of the atomic orbitals that these SALCs resemble (from the character table). e) Using the C 5v point group instead of D 5h , what are the irreducible representations that make up the 5 C 2p z basis set? (you don’t have to show any derivation, just provide the Mulliken symbols under C 5v ) f) For candy (no points): Attach a picture of the HOMO as computed with the provided software. Problem 2 (20 points) On page 365 of your textbook you will find a discussion of the octahedral [B 6 H 6 ] 2- cluster. In this discussion the bonding of the cluster is simplified by only considering the frontier orbitals. Each B-H fragment has only three frontier orbitals, which are shown in
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PS4 - Recommended reading: 4.7, 14 Ch 102 Problem Set 4...

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