(a)
Interpretation:
The relative energies of the
Concept introduction:
Hückel theory deals with the conjugated systems. In this theory, the
(b)
Interpretation:
The relative energies of the
Concept introduction:
Hückel theory deals with the conjugated systems. In this theory, the
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Physical Chemistry
- sketch the radical probability function, a0r2R2, for a 2s hydrogen-like atomic orbital, how many radical and angular nodes does the orbital have? how many radical and angular nodes does a 2pz orbital have?arrow_forwardWhat is the maximum possible degree of degeneracy of the orbitals in 1,4-dichlorobenzene?arrow_forwardUse as a basis the 2pz orbitals on each atom in BF3 to find the representative of the operation σh. Take z as perpendicular to the molecular plane.arrow_forward
- (A)Write the Hückel Hamiltonian matrix for benzene. (B)The pictures below represent a top view of the molecular orbitals for benzene. They are labeled from A to F, in no order. Place the labels A, B, C, etc., in the boxes according to their energy. SHOW THE NODES. (B)arrow_forwarda.) Write down for yourself the secular determinant for the hypothetical molecule linear H3 making the Huckel approximation, using the 1s atomic orbitals from each atom as the basis set. Given that α=-2.00 eV and β= -3 eV, what is the total electronic energy in eV? b.) Write down the secular determinant for the hypothetical molecule cyclic H3 making the Huckel approximation, using the 1s atomic orbitals from each atom as the basis set. Given that α=-2.00 eV and β= -2 eV, what is the total electronic energy in eV?arrow_forwardWrite the valence-bond wavefunction for the single bond in HF.arrow_forward
- Electronic excitation of a molecule may weaken or strengthen some bonds because bonding and antibonding characteristics differ between the HOMO and the LUMO. For example, a carbon–carbon bond in a linear polyene may have bonding character in the HOMO and antibonding character in the LUMO. Therefore, promotion of an electron from the HOMO to the LUMO weakens this carbon–carbon bond in the excited electronic state, relative to the ground electronic state. Consult Figs. 9E.2 and 9E.4 and discuss in detail any changes in bond order that accompany the π*←π ultraviolet absorptions in butadiene and benzene.arrow_forward(A)Write the Hückel Hamiltonian matrix for benzene. (B) The pictures below represent a top view of the π molecular orbitals for benzene. They are labeled from A to F, in no order. Place the labels A, B, C, etc., in the boxes according to their energy. SHOW THE NODES. (B)arrow_forwardWrite the valence-bond wavefunction for the single bond in HCl?arrow_forward
- Suppose that a molecular orbital of a heteronuclear diatomic molecule is built from the orbital basis ψA, ψB, and ψC, where ψB and ψC are both on one atom (they can be envisaged as F2s and F2p in HF, for instance). Set up the secular equations for the optimum values of the coefficients and set up the corresponding secular determinant.arrow_forward(a) Use the simple one-electron molecular orbital method, including overlap, to calculate the energies of the molecular orbitals of the hydrogen molecule (H2) in terms of α, β and S?arrow_forwardConstruct the wavefunction of the π MO from the 2pz atomic orbitals perpendicular to the plane of the C atoms. How many π MO result from the available 2pz A.O.?arrow_forward
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