In the free electron molecular orbital (FEMO) theory, the electrons in a conjugated molecule are treated as

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In the ‘free electron molecular orbital’ (FEMO) theory, the electrons in a conjugated molecule are treated as independent particles in a box of length L. Sketch the form of the two occupied orbitals in butadiene predicted by this model and predict the minimum excitation energy of the molecule. The tetraene CH2=CHCH=CHCH=CHCH=CH2 can be treated as a box of length 8R, where R ≈ 140 pm (as in this case, an extra half bond-length is often added at each end of the box). Calculate the minimum excitation energy of the molecule and sketch the HOMO and LUMO. Estimate the colour a sample of the compound is likely to appear in white light.

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Physical Chemistry

ISBN: 9780716787594

8th Edition

Authors: Peter Atkins, Julio De Paula

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