ware. Next carry ou t Hartree-Fock 3-610 calculations on (3) to obtain its Eg. R
ID: 573464 • Letter: W
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ware. Next carry ou t Hartree-Fock 3-610 calculations on (3) to obtain its Eg. Record the requested E in Table 1 below. A review of Instructions for model building and data acquisition will be d Repeat step 2 to obtain Eg for the transition state leading to 2-methyl-1- butene; record Eq in Table 1 . Repeat step 2 to obtain Eg for 2-methyl-2-butene. , Repeat step 2 to obtain Eg for the transition state leading to 2-methyl-2- butene; record Eq in Table 1 E g (au) 1 utene- TSfor 2-methyl-1. butene , i value ( L-a7hur71030an Ts for 2-methy!-2- butene, ivalue 27983au 6. (a) Which alkene is more stable and by how much in kJ/mol? 1au 2625.5 ku/mol (Show calculations here.) b) Account for the difference in stability between the two alkenes. 7. (a) Which transition state is more stable and by how much in kJ/mol? (Show calculations here.) (b) Account for the difference in stability between the two transition states. 8. Determine the relative amounts (%) of each alkene in the reaction mixture if the reaction ls under thermodynamic control [ (more stable alkene/less stable alkene)s e2 9. Determine the relative amount (%) of each alkene in the reaction mixture if the reaction is under kinetic control. [(more stable TS/less stable TS)- en 10. Based on the results of the GC analysis of your product misture, is the reaction under thermodynamic control or kinetic control? ExplainExplanation / Answer
Q.No.6 a)
Given the energy of 2-methyl-1-butene is -195.143744 au.
we know that 1au = 2625.5 kJ/mol therefore -195.143744 au = -512252.328 kJ/mol
energy of 2-methyl-2-butene is -195.145748 au = -512355.161374 kJ/mol
By looking into the values of these energies we can clearly sat that 2-methyl -2-butene is more stable isomer than the 2-methyl-1-butene by an amount of 102.83 kJ/mol. This is the energy differnce between the two isomers.
Q.No.6 b) 2- methyl-2-butene is more stable than 2-methyl-1-butene because former is more substituted alkene compared to the later .Since alkyl groups are electron donating, they will increase the electron density on the unsaturated portion thereby making it stable by what is called as inductive effect (+I) effect.
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