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SCAN0034 - d Draw the chair conformation of cyclohexane...

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Unformatted text preview: d) Draw the chair conformation of cyclohexane. E172 Close Elle New Select diamond next to Rings Select 62 elohexane from pull down menu {Click on Builder Mildew) file Return to Main 3 “cyclohexanespa” Save As ( Overwfite) e) Perform a geometry optimization. §eiug Calculatims Task: Equilibrium Geomegz Model: MolecMar Mechanics Sfle 553g; __Su_m32_f§ Job has been Submitted: % Job has Completed: Q13 f) Record the energy. 91% Progem'es Multiply Energy (kcallmol) by 4.184 and Record Energy in kdlmol M The global minimum for cyclehexane is a “chair” centermation. When rotating the structure, the axial and equatorial positions should be easily identified. It sheuld also be apparent that all CC bends in chair cyclohexane are staggered. 6) Methylcy-clohexane 3) Draw methylcyclohexane. Add the methyl to an axial position M Edit Simeture {Click on Axial Yellow Bend End Once-) file Save As “axialspa” Save As ( Ovenm'fe ) Egg Refum to Main h) Record the energy. £212.12 Calculations Task: Equilibrium Geometry Model: Molecular Mechanics Sai gay Su_lz_ny‘z Job has been Submitted: Qfi Job has Completed: gig 9.1%! Pmen‘ljes Multiply Energy (keel/moi) by 4.184 and Record Energy in kJimol When nan-hydrogen substituents occugy an axial «pesition, the molecule has sterlc strain. The proximity of the axial methyl to me axial hydrogens on the same side of the molecule gives rise to steric strain. Each of the two interactions is e t,3~d§ixail mteraction. c) Draw methylcyciohexane. Add the methyl to an equatorial position % m fie flex/1 Select diamond next to Rings Select cyclohexane from pull clewn menu (Click on Builder Window) E (Click on Equatorial Yellow Bond End Once.) F_ile_ Return to Main Xe; “equatorialspa” SaveAs { Oven/Wis) 6) Record the energy. we Calculations Task: Equilibrium Geometfl Model: Molecular Mechanics m Site}; _S_ul::_mrt deb has been Submitted: Q5 deb has Completed: % 04.5%}: Pmfinzies Multiply Energy {kcallmol} by 4.184 and Record Energy in lemol When :non~hydrogen substituents occupy an equeterial position, the meleeule has the minimum amount of strain. Thus this conformation has lower energy. 7) Have Fun @ Close F_1le_ New Library interesting molecules steroid Cholesterol Retum to Main Keg “chelesterelspa” Save As ( Ovenvrite } Chelesterel has an interesting ill—dimensienel structure. Find the Mg that adopts .a chair conformation. Draw, Minimize View and Analyze additional ,mlecules that interest you er are suggested by your instructor. if you would like to use computations fer research or one of your murses, please contact the Chemistry and Biochemistry department, and we will r3 our best to eecemmedate yeur request. ...
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