Chemie im Computer

HUWagner u Julia Bek


Frontier and near to the HOMO-LUMO front Molecular Orbitals in 3D             

                         Alternant pi-Systems                         
     Non-alternant pi-Systems     
  pi-Orbital-Chains     pi-Orbital-even-membered-Cycles     pi-Orbital-odd-membered-Cycles  
   2  Ethene
   4  Butadiene
   6  Hexatriene
   8  Octatetraene
 10  Decapentaene
   6  Benzene
 10  Naphthalene
 14  Anthracene
 14  Phenanthrene

   3  Triafulvene
   5  Fulvene
   7  Heptafulvene

 5 , 7  Azulene

The visualisations now use either the new JavaScript version Jsmol or the original Jmol.
The green Jsmol link in the second column leads to a secure visualisation with JavaScript.
The indigo Jmol link leads to the much faster Jmol applet visualisation.

Formula Name   (Jsmol)
Molecular Orbitals
p-Orbital Jmol  
CH2O Formaldehyde HOMO-1LUMO Jmol C=O
C2H2 Acetylene HOMOLUMO Jmol C#C
C2H2O Acetaldehyde HOMO-1LUMO Jmol CC=O
C2H2O2 Acetic acid HOMO-2LUMO Jmol CC(O)=O
C2H4 Ethene HOMO LUMO Jmol C=C
C2H4 Ethene (MO 1 bis 9) HOMO -7 LUMO C=C
C3H7N2 Trimethincyanine HOMOLUMO [N+]=CC=CN
C3H7NO Methylacetamide HOMO-2LUMO Jmol CNC(C)=O
C2H4O2 Methylacetate HOMO-1LUMO Jmol COC(C)=O
C2H6OS Dimethyl sulfoxide HOMO-2 LUMO Jmol C[S+](C)[O-]
C3H4O Acrolein HOMO-1 LUMO Jmol CC(C)=O
C3H6O Acetone HOMO-1 LUMO Jmol CC(C)=O
C4H4 Triafulvene HOMO LUMO Jmol C=C1C=C1
C4H5N Pyrrole HOMO-1 LUMO Jmol N1C=CC=C1
C4H6 Butadiene HOMO-1 LUMO+1 Jmol C=CC=C
C4H10O Diethylether HOMO-1 LUMO Jmol CCOCC
C5H6 Cyclopentadiene HOMO LUMO Jmol C1C=CC=C1
C6H5N Pyridine HOMO-1 LUMO Jmol C1=CC=NC=C1
C6H6 Fulvene HOMO-1 LUMO Jmol C=C1C=CC=C1
C6H6 Fulvene HOMO-2 LUMO+2 Jmol C=C1C=CC=C1
C6H8 Hexatriene HOMO LUMO Jmol C=C\C=C\C=C
C6H6 Benzene HOMO-1 LUMO+1 JmolC1=CC=CC=C1
C6H7(+) Benzenium ion HOMO-1 LUMO Jmol C1[CH+]C=CC=C1
C8H8 Heptafulvene HOMO LUMO Jmol C=C1C=CC=CC=C1
C8H10 Octatetraene HOMO LUMO Jmol C=C\C=C\C=C\C=C
C10H8 Naphthalene HOMO LUMO Jmol C1=CC2=CC=CC=C2C=C1
C10H8 Azulene HOMO LUMO Jmol C1=CC2=CC=CC=CC2=C1
C10H12 Decapentaene HOMO LUMO Jmol C=C\C=C\C=C\C=C\C=C
C12H10N2 Azobenzene trans HOMO-1LUMO Jmol C1=CC=C(C=C1)\N=N\C1=CC=CC=C1
C12H10N2 Azobenzene cis HOMO-1LUMO Jmol C1=CC=C(C=C1)\N=N/C1=CC=CC=C1
C14H10 Anthracene HOMOLUMO Jmol C1=CC2=CC3=CC=CC=C3C=C2C=C1
C14H10 Phenanthrene HOMOLUMO Jmol C1=CC2=C(C=C1)C1=CC=CC=C1C=C2
C14H12 Stilben trans HOMO LUMO Jmol C(=C/C1=CC=CC=C1)\C1=CC=CC=C1
C14H12 Stilben cis HOMO LUMO Jmol C(=C\C1=CC=CC=C1)\C1=CC=CC=C1
C16H10N2O2 Indigo HOMO LUMO Jmol O=C1C2=CC=CC=C2N\C1=C1\NC2=C(C=CC=C2)C1=O
SO3 Sulfur trioxide HOMO LUMO Jmol O=S(=O)=O

The molecular orbitals result from quantum chemical calculations using the program package ORCA
The input and output of ORCA is managed using the opensource program Gabedit
The orbital visualisation is produced using the opensource program Jmol or the new Jsmol

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Hans-Ulrich Wagner , München, den 16.09.2013