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 conformer matched well with aknown X-ray crystal structure but the binding energy with the hostmolecule was far too small.
(i) Define the term conformer. (ii) Explain the general principlesof global optimisation of a molecule and why global optimisation ischallenging to perform. (iii) Summarise the main contributions andterms that Hartree-Fock theory captures. (iv) Explain why thelow-energy conformers might be reasonably modelled by HF theory.(v) Explain why HF theory fails to model the binding energy.Suggest a plausible alternative for obtaining more accurate bindingenergies, with comparable computational cost.
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