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Point Group Flow Chart

This document provides a flow chart for determining the molecular geometry and point group of a molecule. The flow chart begins by asking if the molecule is linear, then proceeds to ask a series of yes or no questions about rotational axes, inversion centers, and mirror planes to systematically determine the appropriate point group. Key questions include whether the molecule has a Cn rotation axis, an inversion center, or perpendicular or containing mirror planes. Following the decision tree allows narrowing down the possible point groups.

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docaun
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PPT, PDF, TXT or read online on Scribd
768 views

Point Group Flow Chart

This document provides a flow chart for determining the molecular geometry and point group of a molecule. The flow chart begins by asking if the molecule is linear, then proceeds to ask a series of yes or no questions about rotational axes, inversion centers, and mirror planes to systematically determine the appropriate point group. Key questions include whether the molecule has a Cn rotation axis, an inversion center, or perpendicular or containing mirror planes. Following the decision tree allows narrowing down the possible point groups.

Uploaded by

docaun
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PPT, PDF, TXT or read online on Scribd
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Determine the molecular geometry

Is it linear?

Determination of Point Group Flow Chart

yes
Does it have an inversion center (i)?

no
Is it highly symmetrical? (Is there more than one Cn where n > 2?)

Does it have an inversion center (i)? Dh Cv Contains a C5 ? Td

Does it have a rotation axis, Cn?

Ih

Oh

Find the principal rotation axis. (The Cn with the highest value for n). Does it have n C2 to the principal Cn axis?

Does it have a mirror plane, s?

Cs sh? sh?

Does it have an inversion center (i)?

sh = mirror plane perpendicular (i.e. horizontal) to principal axis

Dnh

n sd?

Cnh

n sv?

Ci

C1

Cnv Dnd Dn

S2n?

sd or sv = mirror plane that contains the principal axis

S2n

Cn

Determine the molecular geometry

Is it linear?

Determination of Point Group Flow Chart

yes
Does it have an inversion center (i)?

no
Is it highly symmetrical? (Is there more than one Cn where n > 2?)

yes

no
Does it have an inversion center (i)?

yes

no

Does it have a rotation axis, Cn?

Dh

Cv

yes
Contains a C5 ?

no
Td

yes

no

yes
Ih

no
Oh Find the principal rotation axis. (The Cn with the highest value for n). Does it have n C2 to the principal Cn axis? Does it have a mirror plane, s?

yes yes
sh?

no
Does it have an inversion center (i)?

no
sh?

Cs

yes
sh = mirror plane perpendicular (i.e. horizontal) to principal axis Dnh

no
n sd?

yes
Cnh

no
n sv?

yes
Ci

no
C1

yes
Dnd

no
Dn

yes
Cnv

no
S2n?

yes
S2n

no
Cn

sd or sv = mirror plane that contains the principal axis

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