Question

Take the oxalate anion to be a planar structure with all its atoms sp2 hybridized, the four CO bonds of equal length (and having the same Bvalue) and all the bond angles equal as shown in the (non-classical) diagram. Answer the following: (a) A quantum chemist wishes to conduct a Hückel calculation on the oxalate anion. If the 'Coulomb term' of the carbon 2p, orbital is denoted ГрсНос'dr, Discuss what additional data are required. ac [6 marks] In terms of the 2pz atomic orbitals of, ф, ф. ф , ф. фе, write the wave functions of the π molecular orbitals which are antisymmetric to the xz plane (the z axis is perpendicular to the paper). Evaluate their energies in terms of the Hückel parameters ας,ao and β (b)

Answer 1

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