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Level 1 Problems

This document contains answers to symmetry problems involving point groups. 1) The document summarizes that a molecule with 3 C4 axes and inversion has Oh symmetry. It also discusses how substituting ligands reduces the symmetry to D4h or C2v. 2) It lists the point group of NH3 as C3v and describes the orientation of the z-axis. 3) It analyzes the point group D3d of the complex [Ru(bpy)3]2+ and discusses how the hydrogen atoms are equivalent based on the symmetry operations. It predicts there will be 4 resonances in the 1H NMR spectrum.

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miller999
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27 views

Level 1 Problems

This document contains answers to symmetry problems involving point groups. 1) The document summarizes that a molecule with 3 C4 axes and inversion has Oh symmetry. It also discusses how substituting ligands reduces the symmetry to D4h or C2v. 2) It lists the point group of NH3 as C3v and describes the orientation of the z-axis. 3) It analyzes the point group D3d of the complex [Ru(bpy)3]2+ and discusses how the hydrogen atoms are equivalent based on the symmetry operations. It predicts there will be 4 resonances in the 1H NMR spectrum.

Uploaded by

miller999
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as DOC, PDF, TXT or read online on Scribd
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Problems Set #2 - ANSWERS Level 1 problems 1.

a) Determine the point group symmetry of this molecule The presence of 3 C4 axes and inversion quickly lead to concluding this is Oh (or a quick look at the structure will also tell you it is octahedral.)

b) What symmetry elements are lost when some chloride ligands are replaced by water ligands like this?? The substitution of 4 waters for the Cl- reduce the symmetry point group to D4h which is characterized by 1 C4 axis. 4 perpendicular C2 axes and a horizontal mirror plane. The symmetry lost from Oh is: 2 C4 axes, all C3 axes, some C2 axes and some mirror planes.

c) What symmetry elements are lost from (a) in this molecule?

The substitution of a chelating ligand for 2 Cl- reduce the symmetry point group to C2vwhich is characterized by 1 C2 axis and 2 vertical mirror planes. The symmetry lost from Oh is: all C4 axes, all C3 axes, all but one C2 axes and most mirror planes and inversion.

d) Lastly, the molecule in (c) is substituted like this: What symmetry is lost from the molecule in (c)?

The F-substitution on the chelating ligand for 2 Cl- destroys the 2 mirrors planes and reduces the symmetry point group to C2.

2. (a) Find the character table for the point group D3d in your text. What is the order (h) of the group? There are 12 operations so the order h= 12.

(b) What is the point group for NH3? C3v (c) How is the z-axis oriented in NH3? (draw it) The z-axis should be aligned parallel to the C3 (through the N lone pair). X or Y could be aligned with one of the N-H. (d) What are the symmetry codes for the p-orbitals on the N atom? The easiest way to do this is to find the character table for C3v and look for the functions X, Y and Z because p-orbitals behave the same as these vectors since these orbitals are directed along the axes. So p(z) transforms as A1 and (x, y) transform as E. While you can draw the pz orbital and deduce its behavior (same or change) using the 1,-1 assignments, this cannot work with the px and py orbitals because they change into linear combinations of each other. In other words, doing a C3 on p(x) rotates it to a position that is neither px, nor-px, nor py nor py, but a linear combination of px and py.

Level 2 Problems 1. (a) Assign the point group symmetry to [Ru(bpy)3]2+. (bpy is bipyridine) D3d

N N Ru N N N N

(b) List all of the symmetry elements in Ru(bpy)3. Symm. Elements = C3, 3 perpendicular C2 axes.

(c) Label all the H atoms in [Ru(bpy)3]2+ . Which H atoms are equivalent? Identify which symmetry operations make these H atoms equivalent.

So Hs a,b,c,d (and likewise e,f,g,h) on the three rings 1,2,3 are made equivalent by C3. Then Hs a,b,c,d, are made equivalent to e,f,g,h by the 3 C2 axes. Predict how many H resonances are expected in the 1H NMR. There will be 4 resonances in proton NMR (also split into complicated patterns by coupling) assignable to the 4 unique H types a , b, c, and d.

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