Predict the ground-state electron configurations of the oxygen molecule, O₂, the superoxide ion, O2, and the peroxide ion, O₂2. Determine the number of unpaired electrons in each case & calculate the BO and comment on the bond strength for each molecule? Do you remember how Lewis and VBT describe bonding of Oxygen molecule, please compare and contrast between bonding of dioxygen molecules as described by MOT & other bonding theories, Lewis + VBT?

Predict the ground-state electron configurations of the oxygen molecule, O₂, the superoxide ion, O2, and the peroxide ion, O₂2. Determine the number of unpaired electrons in each case & calculate the BO and comment on the bond strength for each molecule? Do you remember how Lewis and VBT describe bonding of Oxygen molecule, please compare and contrast between bonding of dioxygen molecules as described by MOT & other bonding theories, Lewis + VBT?

Principles of Modern Chemistry

8th Edition

ISBN:9781305079113

Author:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Publisher:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Chapter6: Quantum Mechanics And Molecular Structure

Section: Chapter Questions

Problem 26P: Following the pattern of Figure 6.21, work out the correlation diagram for the BeN molecule, showing...

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Following the pattern of Figure 6.21, work out the correlation diagram for the CN molecule, showing the relative energy levels of the atoms and the bonding and anti-bonding orbitals of the molecule. Indicate the occupation of the MOs with arrows. State the order of the bond and comment on the magnetic properties of CN.
For monocyclic conjugated polyenes (such as cyclobutadiene and benzene) with each of N carbon atoms contributing an electron in a 2p orbital, Huckel theory gives the fol lowing expression for the energies Ek of the resulting π molecular orbitals Calculate the energies of the 1t molecular orbitals of benzene and cyclooctatetraene. Comment on the presenceor absence of degenerate energy levels. (b) Ca lcu late and compare the delocalization energies of benzene and hexatriene using the expression from the preceding problem. What do you conclude from your results? (c) Calculate and compare the delocalization energies of cyclooctatetraeneand (linear) octatetraene. Are your conclusions for th is pair of molecules the same as for the pair of molecules investigated in part (b)?
The B2 molecule is paramagnetic; show how this indicates that the energy ordering of the orbitals in this molecule is given by Figure 6.18a rather than 6.18b.
For each of the following molecules, construct the MOs from the 2pz atomic orbitals perpendicular to the plane of the carbon atoms. (a) Cyclobutadiene HC (b) Allyl radical Indicate which, if any, of these orbitals have identical energies from symmetry considerations. Show the number of electrons occupying each MO in the ground state, and indicate whether either or both of the molecules are paramagnetic. Assume that the C atoms in the allyl radical are all sp2 hybridized.
Write the valence bond wavefunction for the one cr andtwo n bonds in a nitrogen molecule, N2 .
Based on the relative likelihood of these possibilities and any other potential structures that YOU can draw, determine the bond order for the first N—N bond. If your answer is a fraction, use that fraction as the decimal equivalent (i.e. 1 1/4 = 1.25, etc.)
What is the term symbol of free Fe2+ in the ground state? When oxygen binds , what change should be made to the bond lenght and angle for Fe--N?
Why the concnetration with mol/dm^3 was used in kb calculations with no conversion to mol/m^3 to have a coherent units?
List all the atomic orbitals required to form the basis set in order to obtain all the EHT MOS for the aziridinyl cation C2N+H3 (fig 1). How many orbitals in total must be included for the EHT calculation on this molecule?
The FEMO theory of conjugated molecules is crude and marginally better results are obtained with simple Huckel theory. (a) For a linear conjugated polyene with each of N carbon atoms contributing an electron in a 2porbital, the energies Ek of the resulting π molecular orbitals are given by: Ek = α + 2β cos kπ/N+1 k = 1,2,3, ... N Use this expression to estimate the resonance integral β for the series consisting of ethene, butadiene, hexatriene, and octatetraene given that ult raviolet absorptions from the HOMO, which is a bonding π orbital, to the LUMO, which is an antibonding π* orbital, occur at 61 500, 46 080, 39 750,and 32 900 cm- 1, respectively. (b) Calculate the π-electron delocalization energy, Edelcc = Eπ -n(α + β). of octatetraene, where Eπ, is the total π-electron binding energy and n is the total number of π-electrons.
Why is spin-pairing so common a features of bond formation (in the context of valence-bond theory)? Please answer ASAP in detail
The wavelength at which the O2 molecule most stronglyabsorbs light is approximately 145 nm. (a) In which regionof the electromagnetic spectrum does this light fall?(b) Would a photon whose wavelength is 145 nm haveenough energy to photodissociate O2 whose bond energy is495 kJ/mol? Would it have enough energy to photoionize O2?