Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
9F1918.9984100.0000594.9920
35Br7978.918350.6900178.9183
Total6 173.9104
Isotopomer Natural Abundance (%)50.6900


Determined Point Group: C4v








Representation ΓN


Characters of reducible representation
E 2C4 C2 v d
6 2 2 4 2

Direct sum of irreducible representation
A1 A2 B1 B2 E
3 0 1 0 1



Properties of derivatives and isotopomers by single substitution, h(C4v)=8
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C4v 81Brnoyes81Br175.908349.3100
2 C4v 81Fnoyes---
3 Cs 24Fnoyes---
Total Number of Atoms:6✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group C4v
***Calculated as h( C4v)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX30
DoubleX250
DoubleXY71
TripleX360
TripleX2Y103
TripleXYZ129
QuadrupleX450
QuadrupleX3Y103
QuadrupleX2Y2126
QuadrupleX2YZ1416
QuadrupleWXYZ1239
QuintupleX530
QuintupleVWXYZ090
SextupleX610
SextupleUVWXYZ090

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 2C4 C2 v d
18 2 -2 4 2

Direct sum of irreducible representation
A1 A2 B1 B2 E
4 1 2 1 5

Molecular motions and force field analysis



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