(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
Want to see the full answer?
Check out a sample textbook solutionChapter 15 Solutions
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_forwardHow do you write the Huckel determinant for the pi electrons of butadiene? How would you find the energies of the molecular orbitals?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 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_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_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
- (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_forwardSuppose 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_forwardAccording to free-electron molecular orbital theory, the electrons in molecular are regarded as independent particle that in a box with the length L. (a)Draw two molecular orbital shape occupied at butadiene predicted by this model and predict the minimum excitation energy of the molecular. Tetraene can be considered a box with the length 8R, R is 140pm.(b)Calculate the minimum excitement energy and draw HOMO and LUMO.please explain the problem (a) and (b).arrow_forward
- Physical ChemistryChemistryISBN:9781133958437Author:Ball, David W. (david Warren), BAER, TomasPublisher:Wadsworth Cengage Learning,