Part Ii Molecular Design 45 Points Total Find The Optimum Minimum Energy Geometry For 5 Helicene And Each Of The T 1 (51.77 KiB) Viewed 43 times
Part Ii Molecular Design 45 Points Total Find The Optimum Minimum Energy Geometry For 5 Helicene And Each Of The T 2 (62.11 KiB) Viewed 43 times
PART II: Molecular Design (45 points total) Find the optimum (minimum energy) geometry for (5)helicene and each of the two models, shown below, then measure the geometric parameters bond angles ∠L and ∠R - these are labeled with red arcs in the diagrams and various torsion angles, ϕ - these are labeled with green and blue arcs with arrows The optimum central torsion angle for each molecule is given to provide a target value. 5-Helicene Central torsion angle ϕC=26.9∘ Enter the various geometric parameters for 5 -helicene, as well as the two ketone models in the full table provided below. Note that for all the systems, one should expect that ∠L≈∠R and ϕL≈ϕR.
Special Note Please note that for many of the model systems, the convergence to the optimum value of ϕ using "Energy Minimization" in MolView is a slow, gradual process. Be patient and persistent, and execute the energy minimization step until you achieve a central torsion angle consistent with the one provided in the data table below and shown below each of the models. Geometric Parameters from MolView (Note- due to the molecules' symmetry, ideally one should find that ϕ=ϕ and ∠L=∠R. In the table here, report the averages of the values that you obtain.)
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