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Ethene C2H4 molecular orbitals (Read 7232 times)
Gerrit-Jan Linker
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Ethene C2H4 molecular orbitals
30.03.09 at 22:10:47
 
Ethene C2H4 molecular orbitals
 
Using MOLCAS I calculated the MO's of ethene to see the sp2 hybridisation and to observe the pi and pi* orbitals.
 
Geometry:
    ATOM                     X                   Y                   Z
 
     H1            -1.2249709251        0.9114554884        0.0000000000
     H2            -1.2249709251       -0.9114554884        0.0000000000
     H3             1.2249709251        0.9114554884        0.0000000000
     H4             1.2249709251       -0.9114554884        0.0000000000
     C1            -0.6574942675        0.0000000000        0.0000000000
     C2             0.6574942675        0.0000000000        0.0000000000

 
MO's
 
MO 1 & 2: Core MO's. Sigma orbitals from overlapping Carbon 1s orbitals.


 
MO 3: Sigma bond from overlapping sp2 orbitals in the x direction from each Carbon.

 
MO 4, 5, 6 and 7: Sigma bonds from de overlap between a C sp2 orbital and H 1s orbital




 
MO 8: PI orbital from the overlap between the remaining p functions on each Carbon.

 
MO 9: PI* orbital. Antibonding pi orbital. Note the energy is positive. It is a virtual. Note there is one node in this MO.  

 
 
         Orbital        1         2         3         4         5         6         7         8         9        10
         Energy    -11.1662  -11.1660   -1.0383   -0.7888   -0.6467   -0.5908   -0.4990   -0.3797    0.1866    0.2987
         Occ. No.    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    0.0000    0.0000
 
       1 H1  1s      0.0018    0.0003   -0.0777    0.1383   -0.1466   -0.1194   -0.1796    0.0000    0.0000   -0.0158
       2 H1  1s     -0.0097   -0.0081   -0.0040    0.0669   -0.1078   -0.1101   -0.1567    0.0000    0.0000   -0.9637
       3 H2  1s      0.0018    0.0003   -0.0777    0.1383    0.1466   -0.1194    0.1796    0.0000    0.0000   -0.0158
       4 H2  1s     -0.0097   -0.0081   -0.0040    0.0669    0.1078   -0.1101    0.1567    0.0000    0.0000   -0.9637
       5 H3  1s      0.0018   -0.0003   -0.0777   -0.1383   -0.1466   -0.1194    0.1796    0.0000    0.0000   -0.0158
       6 H3  1s     -0.0097    0.0081   -0.0040   -0.0669   -0.1078   -0.1101    0.1567    0.0000    0.0000   -0.9637
       7 H4  1s      0.0018   -0.0003   -0.0777   -0.1383    0.1466   -0.1194   -0.1796    0.0000    0.0000   -0.0158
       8 H4  1s     -0.0097    0.0081   -0.0040   -0.0669    0.1078   -0.1101   -0.1567    0.0000    0.0000   -0.9637
       9 C1  1s     -0.6976   -0.6979    0.1668   -0.1277    0.0000   -0.0083    0.0000    0.0000    0.0000   -0.0906
      10 C1  1s     -0.0654   -0.0711   -0.1832    0.1311    0.0000    0.0216    0.0000    0.0000    0.0000    0.0311
      11 C1  1s      0.0315    0.0677   -0.3682    0.4183    0.0000   -0.0285    0.0000    0.0000    0.0000    1.3961
      12 C1  2px     0.0017   -0.0021   -0.1105   -0.1436    0.0000    0.3647    0.0000    0.0000    0.0000   -0.1296
      13 C1  2px    -0.0044    0.0156   -0.0159   -0.0634    0.0000    0.2215    0.0000    0.0000    0.0000   -0.6327
      14 C1  2py     0.0000    0.0000    0.0000    0.0000   -0.2800    0.0000   -0.2607    0.0000    0.0000    0.0000
      15 C1  2py     0.0000    0.0000    0.0000    0.0000   -0.1933    0.0000   -0.2772    0.0000    0.0000    0.0000
      16 C1  2pz     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.3218    0.3023    0.0000
      17 C1  2pz     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.3723    0.7621    0.0000
      18 C2  1s     -0.6976    0.6979    0.1668    0.1277    0.0000   -0.0083    0.0000    0.0000    0.0000   -0.0906
      19 C2  1s     -0.0654    0.0711   -0.1832   -0.1311    0.0000    0.0216    0.0000    0.0000    0.0000    0.0311
      20 C2  1s      0.0315   -0.0677   -0.3682   -0.4183    0.0000   -0.0285    0.0000    0.0000    0.0000    1.3961
      21 C2  2px    -0.0017   -0.0021    0.1105   -0.1436    0.0000   -0.3647    0.0000    0.0000    0.0000    0.1296
      22 C2  2px     0.0044    0.0156    0.0159   -0.0634    0.0000   -0.2215    0.0000    0.0000    0.0000    0.6327
      23 C2  2py     0.0000    0.0000    0.0000    0.0000   -0.2800    0.0000    0.2607    0.0000    0.0000    0.0000
      24 C2  2py     0.0000    0.0000    0.0000    0.0000   -0.1933    0.0000    0.2772    0.0000    0.0000    0.0000
      25 C2  2pz     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.3218   -0.3023    0.0000
      26 C2  2pz     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.3723   -0.7621    0.0000

 
 
See also:
Orbital Hybridisation
http://en.wikipedia.org/wiki/Orbital_hybridisation
Orbital symmetry
http://www.iupac.org/goldbook/O04320.pdf
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« Last Edit: 16.07.09 at 08:11:15 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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