Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
6C1212.000098.9000560.0000
8O1615.994999.7620579.9746
26Fe5655.934991.7540155.9349
Total11 195.9095
Isotopomer Natural Abundance (%)85.7891


Determined Point Group: D3h








Representation ΓN


Characters of reducible representation
E 2C3 3C'2 σh 2S3 v
11 5 3 7 1 7

Direct sum of irreducible representation
A'1 A'2 E' A''1 A''2 E''
5 0 2 0 2 0



Properties of derivatives and isotopomers by single substitution, h(D3h)=12
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 D3h 121Fenono54Fe
57Fe
58Fe
193.9142
196.9100
197.9078
5.4650
1.9812
0.2637
2 C2v 43Cnoyes13C196.91292.8625
3 C3v 62Cnoyes13C196.91291.9084
4 C2v 43Onoyes18O
17O
197.9138
196.9137
0.5160
0.098033
5 C3v 62Onoyes18O
17O
197.9138
196.9137
0.3440
0.065355
Total Number of Atoms:11✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D3h
***Calculated as h( D3h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX50
DoubleX2160
DoubleXY280
TripleX3342
TripleX2Y8010
TripleXYZ14024
QuadrupleX4538
QuadrupleX3Y15046
QuadrupleX2Y219880
QuadrupleX2YZ336178
QuadrupleWXYZ560400
QuintupleX56714
QuintupleVWXYZ1.6803.800
SextupleX66714
SextupleUVWXYZ3.36026.040

Further Reading

  • P.W. Fowler, J. Chem. Soc. Faraday Trans. 91(15) 2241 (1995)
    Isomer Counting using Point Group Symmetry




Representation Γ3N


Characters of reducible representation
E 2C3 3C'2 σh 2S3 v
33 0 -3 7 -2 7

Direct sum of irreducible representation
A'1 A'2 E' A''1 A''2 E''
4 2 7 0 5 4

Molecular motions and force field analysis



Last update November, 13th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement