Below is the \pi molecular orbital system for 1,3-butadiene. Answer all four parts below.
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Part 1: Identify the number of π molecular orbitals in 1,3-butadiene. ** Show more…
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Butadiene (C4H6), the coefficients for the linear combination of atomic orbitals for the two lowest energy π-MOs are: Normalised Coefficients MO Atom 1 Atom 2 Atom 3 Atom 4 Wavefunction 2: +0.6015 +0.3717 -0.3717 -0.6015 Wavefunction 1: +0.3717 +0.6015 +0.6015 +0.3717 (i) Predict the coefficients at each atom for the two highest energy π-MOs (wavefunctions 3 & 4). Justify your solution using diagrams. (ii) Calculate the total π-electron densities on atoms 1, 2, 3, and 4. (iii) Calculate the total p-bond order between atoms 1-2, 2-3, and 3-4. (iv) Estimate the total σ- and π-bond orders between atoms 1-2, 2-3, and 3-4. (v) How does (iv) relate to the traditional representation of butadiene with a double-single-double bond structure.
Sri K.
Answer the following questions for the $\pi$ molecular orbitals of 1,3 -butadiene: a. Which are the bonding MOs and which are the antibonding MOs? b. Which MOs are symmetric and which are asymmetric? c. Which MO is the HOMO and which is the LUMO in the ground state? d. Which MO is the HOMO and which is the LUMO in the excited state? e. What is the relationship between the HOMO and the LUMO and symmetric and asymmetric orbitals?
Sketch each molecular orbital. \begin{equation}\begin{array}{llll}{\text { a. }} & {\sigma_{2 s}} & {\text { b. }} & {\sigma_{2 s}^{*}} & {\text { c. } \sigma_{2 p}} \\ {\text { d. }} & {\sigma_{2 p}^{*}} & {\text { e. }} & {\pi_{2 p}} & {\text { f. }} {\pi_{2 p}^{*}}\end{array}\end{equation}
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