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following diatomic omonuclear molecules: H2, B2, C2, N2, O2 ..., Study notes of Chemistry

Jean Madeline Aveda InstituteChemistry

Problem 1. After reading the theory part draw the MO diagrams for the following diatomic omonuclear molecules: H2, B2, C2, N2, O2, Ne2, F2.

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Problem 1
After reading the theory part draw the MO diagrams for the
following diatomic omonuclear molecules:
H2, B2, C2, N2, O2, Ne2, F2
choosing the correct representation (*diagram1 or
**diagram2 ) clearly indicating:
diagram 1 diagram 2
(1) if there is sp mixing;
(2) AO (2s, 2p etc.) and MO (σ, π, σ*,π*) energy levels with
the appropriate labels;
(3) the occupation of each AO, MO with arrows;
(4) the shape and phases of the combining AOs (see fig.
below)
pf3
pf4
pf5
pf8
pf9
pfa
pfd

Partial preview of the text

Download following diatomic omonuclear molecules: H2, B2, C2, N2, O2 ... and more Study notes Chemistry in PDF only on Docsity!

Problem 1

After reading the theory part draw the MO diagrams for the

following diatomic omonuclear molecules:

H 2 , B 2 , C 2 , N 2 , O 2 , Ne 2 , F 2

choosing the correct representation (*diagram 1 or

**diagram 2 ) clearly indicating:

diagram 1 diagram 2

(1) if there is sp mixing;

(2) AO (2s, 2p etc.) and MO (σ, π, σ,π) energy levels with

the appropriate labels;

(3) the occupation of each AO , MO with arrows;

(4) the shape and phases of the combining AOs (see fig.

below)

H 2 MO Diagram

C 2 MO Diagram

N 2 MO Diagram

Ne 2 MO Diagram

  • MO Diagram F

Problem 2

Below is an MO diagram of a π bond using two p orbitals. A nodal plane is a plane of zero electron density formed when orbitals of opposite phases overlap. It is indicated on the diagram below by a dashed line.

  1. How many individual AOs are shown in this diagram?
  2. How many electrons are present in each atomic orbital?
  3. How do the energies of the bonding and antibonding MOs compare?
  4. Another difference between the bonding MO and the antibonding MO is the presence of a nodal plane. Which MO contains this node?
  5. For this π bond, put the electrons in the appropriate molecular orbital(s). Explain why you chose this configuration.
  6. From this diagram, does in-phase overlap (both the same color) or out-of-phase overlap (one of each color) have to be present for a bonding interaction?

Problem 3 Download the file C 2 H 4 .out under lecture material. This file is containing all the informations needed to visualize the MOs of the molecule C 2 H 4. In oder to do that, open this file with the program wxMacMolPlt under application: go to Subwindow >> Surfaces >> 3D Orbital set initially the Contour Value to 0.0 04 (you can modify this any moment) then select Orb. and press Update in the end. Visualize all occupied molecular orbitals of C 2 H 4 plus the 1st unoccupied orbital (LUMO). How many occupied orbitals you have? Fill in the following table numbering the orbital in ascending order.

Orbital Energy Bonding Antibonding Orbital Type

(σ/π/σ∗/π∗) 1 2 3 4 5 6 7 8 9

Problem 5 Download the file C 2 H 6 .out under lecture material. This file is containing all the informations needed to visualize the MOs of the molecule C 2 H 6. In oder to do that, open this file with the program wxMacMolPlt under application: go to Subwindow >> Surfaces >> 3D Orbital set in initially the Contour Value to 0.0 04 (you can modify this any moment) then select Orb. and press Update in the end. Visualize all occupied molecular orbitals of C 6 H 6 plus the 1st unoccupied orbital (LUMO). How many occupied orbitals you have? Fill in the following table numbering the orbital in ascending order.

Orbital Energy Bonding Antibonding Orbital

Type (σ/π)