•Find the transition state and calculate the barrier height (ΔV ≠ )  for the following reaction and compare with the previous assignment.

reaction ：H₂ + H → H + H₂

method：

MP2/6-31+G(d,p)

Tip: When you calculate ts, remember to calculate IRC.

 

Data Link : Google Drive 

H3	kcal/mol
Initial state(H2+H)	-1039.1
Transition state	-1023.8
barrier height	15.3

 

 

•Find the transition state and calculate the barrier height (ΔV ≠) for the following reaction.

reaction ：CH₄ +OH․→ H₂O + CH₃․

method：

MP2/6-31+G(d,p)

	EE
CH4+OH-	-115.88963
CH4	-40.36952
OH-	-75.54105
Barrier Height	0.02094	Hartree
	13.1	kcal/mol

  

 

•Calculate all the exercises in Chapter 11 of the Spartan 20 Tutorial and User's Guide.

SN2 Reaction of Bromide and Methyl Chloride

Carbene Additions to Alkenes

Stereospecific Diels-Alder Reactions

Ziegler-Natta Polymerization of Ethylene、Cp2ZrMe cation+ethylene density functional、ethylene density functional、Cp2ZrMe cation

Thermodynamic vs. Kinetic Control:cyclopentadiene+ maleic anhydride endo、cyclopentadiene+maleic anhydride endo.Prof.M0001、cyclopentadiene +maleic anhydride endo DFT

Activation Energies of Diels Alder Reactions :Diels-Alder reactants