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Point GP Assignments and Character Tables

The document discusses point groups and character tables which are used to classify molecular symmetry. It explains that point groups are collections of symmetry operations that pass through a single point on a molecule. The document provides examples of assigning common molecular geometries to specific point groups like tetrahedral (Td) and octahedral (Oh). It also includes character tables for the linear point groups C∞v and D∞h, which define the transformations of molecular orbitals under different symmetry operations. Character tables are used to determine selection rules for properties like vibrational transitions.

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cescaisabelle19
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35 views

Point GP Assignments and Character Tables

The document discusses point groups and character tables which are used to classify molecular symmetry. It explains that point groups are collections of symmetry operations that pass through a single point on a molecule. The document provides examples of assigning common molecular geometries to specific point groups like tetrahedral (Td) and octahedral (Oh). It also includes character tables for the linear point groups C∞v and D∞h, which define the transformations of molecular orbitals under different symmetry operations. Character tables are used to determine selection rules for properties like vibrational transitions.

Uploaded by

cescaisabelle19
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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Point Group Assignments and

Character Tables
Inorganic Chemistry Chapter 1: Figure 6.9

© 2009 W.H. Freeman


A Simpler Approach
Inorganic Chemistry Chapter 1: Table 6.2

© 2009 W.H. Freeman


LINEAR MOLECULES

Do in fact fit into scheme - but they have an infinite


number of symmetry operations.

Molecular axis is C∞ - rotation by any arbitrary angle


(360/∞)o, so infinite number of rotations. Also any plane
containing axis is symmetry plane, so infinite number of
planes of symmetry.

Divide linear molecules into two groups:

(i) No centre of symmetry, e.g.: H C N C∞

No C2's perp. to main axis, but ∞ σv's containing


main axis: point group C∞v
(ii) Centre of symmetry, e.g.:

C2

O C O C∞

σh
C2 i.e. C∞ + ∞C2's + σh

Point group D∞h

Highly symmetrical molecules

A few geometries have several, equivalent, highest order


axes. Two geometries most important:
POINT GROUPS
A collection of symmetry operations all of which pass through a single point
A point group for a molecule is a quantitative measure of the symmetry of that
molecule

ASSIGNMENT OF MOLECULES TO POINT GROUPS

STEP 1 : LOOK FOR AN AXIS OF SYMMETRY

If one is found - go to STEP 2

If not: look for


(a) plane of symmetry - if one is found, molecule
belongs to point group Cs
Regular tetrahedron

e.g. Cl 4 C3 axes (one along each bond)


3 C2 axes (bisecting pairs of bonds)
Si 3 S4 axes (coincident with C2's)
Cl
Cl
Cl 6 σd's (each containing Si and 2
Cl's) Point group: Td

Regular octahedron
3C4's (along F-S-F axes)
e.g. F also 4 C3's. 6 C2's, several
F F planes, S4, S6 axes, and a centre
S of symmetry (at S atom) Point group Oh
F F
F These molecules can be identified without going
through the usual steps.

Note: many of the more symmetrical molecules possess


many more symmetry operations than are needed to
assign the point group.
So, What IS a group?

And, What is a Character???


 Character Tables
Inorganic Chemistry Chapter 1: Table 6.4

© 2009 W.H. Freeman


Inorganic Chemistry Chapter 1: Table 6.3

© 2009 W.H. Freeman


Inorganic Chemistry Chapter 1: Table 6.4

© 2009 W.H. Freeman


Inorganic Chemistry Chapter 1: Table 6.5

© 2009 W.H. Freeman


Inorganic Chemistry Chapter 1: Figure 6.13

© 2009 W.H. Freeman


Consequences of Symmetry
• Only the molecules which belong to the Cn, Cnv, or Cs group can have a
permanent dipole moment.

• A molecule may be chiral only if it does not have an axis of improper rotation Sn.

• IR Allowed transitions may be predicted by symmetry operations

• Orbital overlap may be predicted and described by symmetry


Character table for C∞v point group

linear,
E 2C∞ ... ∞ &sigmav quadratic
rotations
A1=Σ+ 1 1 ... 1 z x2+y2, z2
A2=Σ- 1 1 ... -1 Rz
(x, y) (Rx,
E1=Π 2 2cos(Φ) ... 0 (xz, yz)
Ry)
E2=Δ 2 2cos(2φ) ... 0 (x2-y2, xy)
E3=Φ 2 2cos(3φ) ... 0
... ... ... ... ...
Character table for D∞h point group

linear
E 2C∞ ... ∞σv i 2S∞ ... ∞C'2 functions, quadratic
rotations
A1g=Σ+g 1 1 ... 1 1 1 ... 1 x2+y2, z2
A2g=Σ-g 1 1 ... -1 1 1 ... -1 Rz

E1g=Πg 2 2cos(φ) ... 0 2 -2cos(φ) ... 0 (Rx, Ry) (xz, yz)

E2g=Δg 2 2cos(2φ) ... 0 2 2cos(2φ) ... 0 (x2-y2, xy)

E3g=Φg 2 2cos(3φ) ... 0 2 -2cos(3φ) ... 0

... ... ... ... ... ... ... ... ...


A1u=Σ+u 1 1 ... 1 -1 -1 ... -1 z
A2u=Σ-u 1 1 ... -1 -1 -1 ... 1
E1u=Πu 2 2cos(φ) ... 0 -2 2cos(φ) ... 0 (x, y)

E2u=Δu 2 2cos(2φ) ... 0 -2 -2cos(2φ) ... 0

E3u=Φu 2 2cos(3φ) ... 0 -2 2cos(3φ) ... 0


... ... ... ... ... ... ... ... ...

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