Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
6C1212.000098.900060720.0000
9F1918.9984100.000036683.9425
Total96 1403.9425
Isotopomer Natural Abundance (%)51.4965


Determined Point Group: T








Representation ΓN


Characters of reducible representation
E 4C3 4(C3)2 3C2
96 0 0 0

Direct sum of irreducible representation
A E* T
8 8 24



Properties of derivatives and isotopomers by single substitution, h(T)=12
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C1 112Cyesyes13C1404.94596.8731
2 C1 112Cyesyes13C1404.94596.8731
3 C1 112Cyesyes13C1404.94596.8731
4 C1 112Cyesyes13C1404.94596.8731
5 C1 112Cyesyes13C1404.94596.8731
6 C1 112Fyesyes---
7 C1 112Fyesyes---
8 C1 112Fyesyes---
Total Number of Atoms:96✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group T
***Calculated as h( T)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternChiral
Isomers
SingleX8
DoubleX2392
DoubleXY760
TripleX311.928
TripleX2Y35.720
TripleXYZ71.440
QuadrupleX4277.112
QuadrupleX3Y1.107.320
QuadrupleX2Y21.661.544
QuadrupleX2YZ3.321.960
QuadrupleWXYZ6.643.920
QuintupleX55.093.672
QuintupleVWXYZ611.240.640
SextupleX677.258.680
SextupleUVWXYZ55.622.898.240

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 4C3 4(C3)2 3C2
288 0 0 0

Direct sum of irreducible representation
A E* T
24 24 72

Molecular motions and force field analysis



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