Kristin_excel - trans ΔE term-ΔE trans cis-2-butene trans-2-butene S-20alkoxybutane Note if a point doesn't appear on the graphs because it is

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Answer Spreadsheet for Question 4 Your Name Section Partners' Names Name of your assigned alkoxide: METHOXIDE Energy (Aqueous) of Individual Reaction Componen Energies for Reaction Coordinate Diagram E(aq) from Spartan METHOXIDE -121.32 Relative Energy (kcal/mol) R-2-bromobutane: -24.49 SN2 E2-trans E2-cis E2-term 1-butene: 2.32 SM 0.00 0.00 0.00 0.00 1.00 cis-2-butene -2.35 TS 38.47 25.25 26.18 25.57 5.00 trans-2-butene -1.25 Prod -21.64 -10.15 -11.25 -6.59 10.00 S-2-alkoxybutane -75.00 bromide: -92.45 Your Base Base 2 Base 3 Base 4 alcohol: -62.26 Energy Differences METHOXIDE ETHOXIDE PROPOXIDE TS to 1-butene: -120.24 Transition State 13.22 13.09 13.98 TS to cis-2-butene: -119.63 0.32 1.06 0.81 TS to trans-2-butene: -120.56 Products 1-butene -6.59 -65.34 -2.67 TS for SN2 product: -107.34 -11.25 -70.01 -7.34 -10.15 -68.91 -6.24 Imaginary Frequency -21.64 -73.75 -17.73 TS to 1-butene: 1033.47 TS to cis-2-butene: 944.32 TS to trans-2-butene: 960.88 TS for SN2 product: 604.27 ΔE(SN2)-ΔE(
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Unformatted text preview: trans ) ΔE( term )-ΔE( trans ) cis-2-butene trans-2-butene ( S )-20alkoxybutane Note: if a point doesn't appear on the graphs because it is off screen, put your cursor over the right axis and select "format axis". In the new window that appears, select the "scale" tab, and then change the minimum or maximum value, whichever is relevant. SM TS Prod-25.00-15.00-5.00 5.00 15.00 25.00 35.00 45.00 SN2/E2 Reactions of 2-Bromobutane and Alkoxides SN2 E2-trans E2-cis E2-term Reaction Coordinate E (kcal/mol-AM1) SM TS Prod 15.00 20.00 25.00 30.00 35.00 40.00 45.00 SN2/E2 Reactions of 2-Bromobutane and Alkoxides SN2 E2-trans E2-cis E2-term Reaction Coordinate E (kcal/mol-AM1) SM TS Prod-23.00-18.00-13.00-8.00-3.00 SN2/E2 Reactions of 2-Bromobutane and Alkoxides SN2 E2-trans E2-cis E2-term Reaction Coordinate E (kcal/mol-AM1)...
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This note was uploaded on 01/18/2012 for the course CHEMISTRY 308 taught by Professor Jonscaggs during the Fall '11 term at Boise State.

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Kristin_excel - trans ΔE term-ΔE trans cis-2-butene trans-2-butene S-20alkoxybutane Note if a point doesn't appear on the graphs because it is

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