OCHEM - Linear Combination of Atomic Orbitals

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SUMMARY

The discussion focuses on constructing a Linear Combination of Atomic Orbitals (LCAO) representation for the molecule C2H2O. The hybridization states are identified as sp2 for the first carbon, sp for the second carbon, and sp2 for the oxygen. Key concepts discussed include the energy levels of sigma and pi orbitals, with sigma orbitals resulting from head-on overlap and pi orbitals from parallel overlap. The participant seeks guidance on incorporating double bonds and lone pairs into the LCAO representation.

PREREQUISITES
  • Understanding of hybridization states (sp, sp2)
  • Knowledge of molecular orbital theory
  • Familiarity with sigma and pi bonding concepts
  • Ability to draw molecular structures
NEXT STEPS
  • Research the construction of LCAO representations for molecules with double bonds
  • Study the differences between bonding and anti-bonding orbitals
  • Learn about the energy levels of molecular orbitals in diatomic and polyatomic molecules
  • Explore examples of hybridization in complex organic molecules
USEFUL FOR

Chemistry students, educators, and professionals involved in molecular modeling and orbital theory, particularly those focusing on organic compounds and their bonding characteristics.

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Homework Statement


Draw an LCAO representation of all of the bonding orbitals for C2H2O. Be sure to clearly state the hybridization of the two carbons and the oxygen in addition to drawing the orbital representation. Also show clearly what orbital any unshared pairs occupy.

Homework Equations


N/A

The Attempt at a Solution


I started out by drawing the molecular structure and came up with CH2=C=O where the 1st carbon has an sp2 hybridization, the 2nd carbon has an sp hybridization, and the oxygen has an sp2 hybridization.

I don't know where to go from here. I have seen LCAO representations but they have only been single bonds between two hydrogen atoms like the one on this site http://www.science.uwaterloo.ca/~cchieh/cact/fig/sigmah2.gif

How would I go about forming a Linear Combination of Atomic Orbitals with double bonds between the carbon-carbon and carbon-oxygen bonds, as well as the lone pairs?

Thank you!
 
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The first thing to do is recognize which is higher in energy, sigma or pi orbitals? Remember than sigma occurs with head on overlap while pi occurs with parallel overlap. Next is recognizing which is higher in energy, C=O or C=C. Also remember than for every atomic orbital you use, you get one molecular orbital, bonding and anti-bonding. Which is higher in energy, bonding or anti-bonding orbitals?
 

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