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Problem II Using Hückel model, derive the molecular orbital energies for the cyclobutadiene molecule. Compare the...
(a) What is Hückel theory? Why is it used? What assumptions does it make? (b) Consider hexatriene, how many molecular orbitals would you expect there to be? (C) Write the secular determinant for the hexatriene system. (d) Using Hückel approximations, re-write the Hückel secular determinant using the appropriate variables, and explain what the variable represent. (e) Determine the energies of the molecular orbitals (1) Determine the total energy of the -electronic energy in hexatriene (9) Hückel theory is meant as...
The Hückel approximation may also be used to predict the atomic orbital co- efficients associated with each molecular orbital. a) Evaluate the matrix product HV = EV for the ground state of a Hückel di- atomic (such as H2 or ethene), to show that the two atomic orbital coefficients must be equal, ca = cb = c. b) Determine the value of c by using the fact that normalization requires that c. +c =1.
2) Draw the Molecular Orbital diagrams (Frost circle) of Benzene and cyclobutadiene in the ground state. Specify whether the molecule is aromatic/antiaromatic a) Benzene aromatic/antiaromatic (4+1) aromatic/antiaromatic (4+1) b) Cyclobutadiene 2) Draw the Molecular Orbital diagrams (Frost circle) of Benzene and cyclobutadiene in the ground state. Specify whether the molecule is aromatic/antiaromatic a) Benzene aromatic/antiaromatic (4+1) aromatic/antiaromatic (4+1) b) Cyclobutadiene
4. On the basis of molecular orbitals and molecular orbital diagrams, predict which molecule in each series will have the longest bond. Be sure to provide a brief explanation a. B2, B2 b. 02*, 0,- c. HHe", Hz 5. Consider the hydroxide ion, OH and do the following: a. Prepare a molecular orbital diagram and fill with electrons given the following atomic orbital potential energies: O(2s) = -32.3 eV, O(2p) = -15.8 eV, H(s) -13.6 eV. Be sure to label...
Question 4 [31] For a diatomic molecule, the electronic wavefunction was descri bed by CA + €pB R (a)Express energy expectation value as a function of c, Ca and integral constants [3] (b) Derive and explain their chemical implications of Coulombic integral (a), Resonance Integral (B), and Overlap Integral (s). [3] (c)What are the key Hückel's approximations for a homonuclear molecule? [4] Question 4 [31]; Contin ued Propene Cyclopropene Cyclopropenyl Cation Using the Hückel molecular orbital theory, wavefunction of electrons...
Question 13 Molecular Orbitals for Heteronuclear Diatomic Molecules Using the above molecular orbital diagram for CO, determine the bond order and magnetic properties. Assuming that it has similar molecular orbital energies to those of carbon monoxide, deduce the bond order of the NO+ ion.
Construct the molecular orbital diagram of He2 using appropriate molecular orbital labels and arrows to represent electrons. a) Sketch each molecular orbital. Explain HOW you identify an antibonding orbital. b) Identify the linear combination of atomic orbitals for each molecular orbital. Explain WHY there are two molecular orbitals. Explain why the He2 molecule is NOT observed experimentally. c)
inorganic chem question please help with parts a,b,c,d (20pts)Assume H2S is a linear molecule. The orbital energies of H and S, as well as the character table are listed below. 6. Energy (ev) -22.7 Orbital 3s 3p 1s Element -13.6 H-S-H 81g 1 1 Ry xz Au1 Biu1 1-1 1 2u 1 x a) Draw and assign symmetry labels to each of the LGOs b) Assign symmetry labels to the sulfur valence orbitals c) Using the above information draw a...
Using Molecular Orbital Model, sketch (or describe) the interaction of two 2p orbitals. Be sure to consider the orientation of the atomic orbitals.
Molecular Orbital Theory -- Diatomics -- Electron Configuration Using the molecular orbital model, identify the correct (valence) electron configurations for the following diatomic species. CN2 E02 CCN DCN+ BN2. A. (02)2(025*)2(12p)4 B. (02)2(02s*)2(n2p)4(02p)2(n2p*)1 c. (02)2(02s*)2(n2p)4(02p)2 D. (023)2(028*)?(12p)^(02p)1 E. (02)2(02s*)2(02p)2(n2p)^(n2p*)? F. (02)2(02s*)(02p)2(n2p)^(n2p*)4| G. (023)2(028*)2(02p)?(n2p3" (n2p*)3