Symmetry and Point Group Theory 260912
Symmetry and Point Group Theory 260912
Symmetry and Point Group Theory 260912
to Group Theory
Disclaimer: Some lecture note slides are adopted from CHEM 59250 - Originally by Dr. Samuel Johnson
Power point slides from Inorganic Chemistry 4th edition by Gary
L. Miessler and Donald A. Tarr
Introduction
A.
B.
II.
Definitions
1. Symmetry Element = geometrical entity such as a line, a plane, or a point,
with respect to which one or more symmetry operations can be carried out
2.
B.
2.
C17 axis
f.
d = plane includes the principle axis, but not the outer atoms
d
O C O
h
H
v
4.
5.
c.
nSn = E, S2 = i, S1 =
d.
C.
C2 d
Examples:
1. H2O: E, C2, 2
H
v
2.
p-dichlorobenzene: E, 3, 3C2, i
Cl
3.
Cl
H
H C
H
C
Ethane (staggered): E, 3,
H C3, 3C2, i, S6
Definitions:
1. Point Group = the set of symmetry operations for a molecule
2. Group Theory = mathematical treatment of the properties of the group
which can be used to find properties of the molecule
B.
b.
2.
3.
to Cn the molecule is in D
If not, the molecule will be in C or S
a. If h perpendicular to Cn then Dnh or Cnh
If not, go to the next step
b. If contains Cn then Cnv or Dnd
If not, Dn or Cn or S2n
c. If S2n along Cn then S2n
If not Cn
C.
Perpendicular C2 axes
D.
2.
No symmetry CHFClBr
Br
Cl
Cl
Cl
Cl
Cl
Cl
What about ?
Point groups provide us with a way to
indicate the symmetry unambiguously.
Operation
Rotation axis, Cn
n-fold rotation
Plane of symmetry,
Reflection
Center of symmetry, i
Inversion
Identity, E
O(1)
O(1)
H(3)
H(2)
H(3)
H(2)
H(2)
H(4)
120
120
N(1)
N(1)
H(4)
H(3)
H(2)
N(1)
H(4)
H(3)
H(2)
H(2)
H(4)
C32
C3 1
N(1)
H(2)
N(1)
H(4)
H(4)
N(1)
H(3)
H(2)
C33 = E
N(1)
H(4)
H(3)
H(3)
H(2)
Cl(5)
Cl(3)
C4 1
Cl(2)
Ni(1)
Cl(3)
C42 = C21
Cl(4)
Ni(1)
Cl(5)
Cl(3)
Cl(4)
Cl(4)
Ni(1)
Cl(5)
Ni(1)
Cl(2)
C4 3
Cl(3)
Cl(5)
Cl(2)
Cl(4)
C(1)
O(2)
O(2)
C(1)
O(3)
C(1)
N(1)
O(2)
N(2)
N(2)
N(1)
Ethane, C2H6
Benzene, C6H6
O(1)
O(1)
H(3)
H(2)
H(3)
H(2)
O(1)
H(2)
H(3)
O(1)
H(2)
H(3)
Cl
Cl
1
Br
Br
Br
1
Br
2
Cl
Cl
i
[x, y, z]
We will not consider the matrix approach to each of the symmetry operations in this
course but it is particularly helpful for understanding what the inversion operation
does.
F2
S41
F4
H1
F1
H4
H2
H3
F2
F3
F3
F2
H2
F4
F1
90
F3
F4
S41
H1
H3
H4
S42
H2
C21
H3
C
H4
H1
F2
F3
Cl
Cl
Cl
Br
Br
Cl
No symmetry (C1)
e.g. CHFClBr
Cl
Br
O
H
H
N
H
N
H
H
Cl
F
Sb
Sb
Br
Cl
O
C
F
Br
B
H
Cl(4)
Ni(1)
Cl(5)
Cl
Cl(3)
Cl
Ni
Cl
Cl
Ni
Cl
O
C
Dn type groups:
Ni
H
H
Ni
Ni
H
H
H
H
H
Fe
Mg
Al
e.g. triagular
antiprism (D3d)
e.g. square
antiprism (D4d)