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Chem 64 Problem Set 2: Molecular Symmetry and Group Theory: N H N N NH H H CL CL BR CL G) or

This document provides a problem set on molecular symmetry and group theory. It includes exercises on point groups and symmetry designations of molecular orbitals. Students are asked to determine the point groups of various complexes, reduce character table representations, and analyze the symmetry of vibrational modes. Building molecular models may be necessary. The problem set requires applying concepts of group theory, molecular orbital theory, and vibrational spectroscopy.

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345 views

Chem 64 Problem Set 2: Molecular Symmetry and Group Theory: N H N N NH H H CL CL BR CL G) or

This document provides a problem set on molecular symmetry and group theory. It includes exercises on point groups and symmetry designations of molecular orbitals. Students are asked to determine the point groups of various complexes, reduce character table representations, and analyze the symmetry of vibrational modes. Building molecular models may be necessary. The problem set requires applying concepts of group theory, molecular orbital theory, and vibrational spectroscopy.

Uploaded by

Ipung
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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Chem 64 Problem Set 2: Molecular Symmetry and Group Theory

1. SA chapter 4: Exercises 4.1-4.6 and 4.11; Problems 4.1 and 4.2

[For exercise 4.3f (BF4–) beware of a typo in the solutions manual: this ion is
tetrahedral.]
[For Exercise 4.2, see Strauss page 54. The question asks if an S4 axis is
present, but the manual doesn't answer it for parts a and b. Since there is an Soo
axis in the Dooh point group appropriate for a and b, it includes an S4 axis as well.]

2. Find the point groups for:


(a) trans-PtCl2(NH3)2 (square planar Pt; ignore the H's)
(b) cis-[CrCl2(H2O)4]+ (octahedral Cr; ignore the H's)
(c) XeF2 (d) XeF4

NH2
H2
H N N
or M
H2N N H
NH2 Cl
Cl Cl
NH2 g) M
H2 Br Br
H2N N
or M Br
H2N N
H2
NH2

For e, f, and g, it will help to build the molecules; you may need to build two
models of each one, so you can confirm that a symmetry operation doesn't
change the structure. If you don't have enough atoms in your kit, do it with a
classmate. Assume the ligand N~N has CH2 linkers, as shown. To see the
symmetry of (e) more conveniently, play with paper and scissors as on the next
page.
(h) ferrocene (eclipsed conformation)
(i) ferrocene (staggered conformation) See the text pp. 124-125 for helpful
pictures.

3. Give the symmetry designations of the s, p, and d metal orbitals for each
molecule in problem 2, parts a-i. [Hint, look in the character tables!]

1
4. Give the point groups of these molecules, using VSEPR to find their structure
if needed.
i. benzene ii. chlorobenzene
iii. 1,2-dichlorobenzene iv. 1,4-dichlorobenzene
v. 1,3,5-trichlorobenzene vi. 1,3-dichlorobenzene
–
vii. B2Cl4 (planar, with a B-B bond) viii. [InCl5]2
ix. [SnCl3]–
x. cis and trans N2F2 (planar, with N-N double bonds)
xi. NSF xii. I3+ and I3–

5. (a) Consider the square pyramidal complex [VOCl4]2-. Using a vector placed
along the V-O bond, determine the symmetry of the V-O stretching vibration.

2-
O
Cl Cl
V
Cl Cl

6. Reduce the following representations to their corresponding irreducible


representations.

C6v E 2C6 2C3 C2 3σv 3σd


Γ 7 1 1 1 -1 -3

D2d E 2S4 C2 2C2' 2σd


Γ 5 1 -3 -1 -1

Td E 8C3 3C2 6S4 6σd


Γ 8 -1 0 -2 2

7. The octahedral anion [MnBr2(CO)4]– exhibits 4 CO stretching bands in its IR


spectrum. Are the Br ligands cis or trans to each other? Explain your answer.

2
A B

Cut out the circle and make two half-circles by cutting


on the solid line. Then make cuts along the dotted lines
so you can put semicircles A and B together at a 90° angle
to get the right symmetry for this problem.
Final hint: compare to allene!

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