Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
6C1212.000098.90001401680.0000
Total140 1680.0000
Isotopomer Natural Abundance (%)21.2560


Determined Point Group: I








Representation ΓN


Characters of reducible representation
E 12C5 12(C5)2 20C3 15C2
140 0.000 0.000 2 0

Direct sum of irreducible representation
A T1 T2 G H
3 7 7 10 11



Properties of derivatives and isotopomers by single substitution, h(I)=60
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C3 320Cyesyes13C1681.00344.7283
2 C1 160Cyesyes13C1681.003414.1850
3 C1 160Cyesyes13C1681.003414.1850
Total Number of Atoms:140✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group I
***Calculated as h( I)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternChiral
Isomers
SingleX3
DoubleX2180
DoubleXY325
TripleX37.475
TripleX2Y22.379
TripleXYZ44.758
QuadrupleX4256.128
QuadrupleX3Y1.022.005
QuadrupleX2Y21.534.169
QuadrupleX2YZ3.065.923
QuadrupleWXYZ6.131.846
QuintupleX56.949.452
QuintupleVWXYZ833.931.056
SextupleX6156.376.103
SextupleUVWXYZ112.580.692.560

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 12C5 12(C5)2 20C3 15C2
420 0.000 -0.000 0 0

Direct sum of irreducible representation
A T1 T2 G H
7 21 21 28 35

Molecular motions and force field analysis



Last update April, 29th 2022 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement