Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
1H11.007899.984466.0470
5B1111.009380.1000333.0279
7N1414.003199.6340342.0092
Total12 81.0841
Isotopomer Natural Abundance (%)50.7825


Determined Point Group: D3h








Representation ΓN


Characters of reducible representation
E 2C3 3C'2 σh 2S3 v
12 0 4 12 0 4

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



Properties of derivatives and isotopomers by single substitution, h(D3h)=12
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C2v 43Bnoyes10B80.087737.8491
2 C2v 43Hnoyes2H82.09040.023770
3 C2v 43Nnoyes15N82.08110.5596
4 C2v 43Hnoyes2H82.09040.023770
Total Number of Atoms:12✅ 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
SingleX40
DoubleX2160
DoubleXY280
TripleX3480
TripleX2Y1240
TripleXYZ2320
QuadrupleX4980
QuadrupleX3Y3560
QuadrupleX2Y25280
QuadrupleX2YZ1.0200
QuadrupleWXYZ1.9920
QuintupleX51520
QuintupleVWXYZ15.8400
SextupleX61780
SextupleUVWXYZ110.8800

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
36 0 -4 12 0 4

Direct sum of irreducible representation
A'1 A'2 E' A''1 A''2 E''
4 4 8 0 4 4

Molecular motions and force field analysis



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