Grouptheoretical Analysis




Composition Input Structure


Atomic
Number
Atomic
Symbol
Isotope Isotope
Mass
Isotope
Abundance
Number
Atoms
Mass
13Al2726.9815100.00004107.9262
Total4 107.9262
Isotopomer Natural Abundance (%)100.0000


Determined Point Group: D4h








Representation ΓN


Characters of reducible representation
E 2C4 C2 2C'2 2C''2 i 2S4 σh v d
4 0 0 2 0 0 0 4 2 0

Direct sum of irreducible representation
A1g A2g B1g B2g Eg A1u A2u B1u B2u Eu
1 0 1 0 0 0 0 0 0 1



Properties of derivatives and isotopomers by single substitution, h(D4h)=16
Atom Set*Site Symmetry**h(Site Symmetry)Identical Atoms***ElementChrialPolarIsotopomer
IsotopeMassAbundance****
1 C2v 44Alnoyes---
Total Number of Atoms:4✅ Correct Number of Atoms found
*Atom Orbit
**Subgroup of point group D4h
***Calculated as h( D4h)/h(Site Symmetry)
****Natural Abundance of single substituted Isotopomer in %


Numbers of isomers by substitution
ReplacementPatternAchiral
Isomers
Chiral
Isomer Pairs
SingleX10
DoubleX220
DoubleXY20
TripleX310
TripleX2Y20
TripleXYZ30
QuadrupleX410
QuadrupleX3Y10
QuadrupleX2Y220
QuadrupleX2YZ20
QuadrupleWXYZ30
QuintupleX500
QuintupleVWXYZ00
SextupleX600
SextupleUVWXYZ00

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 2C'2 2C''2 i 2S4 σh v d
12 0 0 -2 0 0 0 4 2 0

Direct sum of irreducible representation
A1g A2g B1g B2g Eg A1u A2u B1u B2u Eu
1 1 1 1 1 0 1 0 1 2

Molecular motions and force field analysis



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