(Calculated at the B3LYP/cc-pvdz level using Jaguar, version 7.8, Schrödinger, LLC,l New York, NY, 2011.) |
Acetylene (ethyne) is perhaps the most interesting example. With
a triple bond between carbons, there must be two orthogonal π-bonds. These are pretty easy to find as the MOs have the
same
energies. (Note: the molecule always comes up looking head-on down the molecular axis.) Click on the 4th-7th MOs to highlight the π bonding & antibonding interactions. Other MOs are all in the σ framew ork--sp AOs on carbon, 1s AOs on H. Show the 10th MO; E=+8.60 eV Show the 9th MO; E=+2.86 eV Show the 8th MO; E=+2.01 eV Show the 7th MO: antibonding π*; E=+1.03 eV Show the 6th MO: antibonding π*; E=+1.03 eV Show the 5th (π bonding) MO; E=-7.89 eV Show the 4th (π bonding) MO; E=-7.89 eV Show the 3rd MO; E=-13.46 eV Show the 2nd MO; E=-15.40 eV Show the lowest energy MO; E=-20 43 eV |