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Conformational analysis of a molecule was performed using a global-optimisation method where the energy was evaluated...

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Chemistry

Conformational analysis of a molecule was performed using aglobal-optimisation method where the energy was evaluated usingHartree-Fock (HF) theory. The binding energy of the low-energyconformers with a host complex was then calculated using the samelevel of theory. It was found that the lowest-energy conformermatched well with a known X-ray crystal structure but the bindingenergy with the host molecule was far too small.

(i) Define the term conformer.

(ii) Explain the general principles of global optimisation of amolecule and why global optimisation is challenging to perform.

(iii) Summarise the main contributions and terms thatHartree-Fock theory captures.

(iv)Explain why the low-energy conformers might be reasonablymodelled by HF theory.

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