第十周作業 (2022/11/22)
計算化學作業 2022/11/22 王俊霖
- 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)
TS :
barrier height : [-1.63152-(-1.654625)] x 627.5 = 14.498 kcal/mol
- 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)
TS :
barrier height : [-115.889620-(-115.907012)] x 627.5 = 10.913 kcal/mol
- Calculate all the exercises in Chapter 11 of the Spartan 20 Tutorial and User's Guide.
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Ene Reaction of 1-Pentene (files) |
SN2 Reaction of Bromide and Methyl Chloride (files) |
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Carbene Additions to Alkenes (files) |
Stereospecific Diels-Alder Reactions (files) |
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Ziegler-Natta Polymerization of Ethylene (files) |
Thermodynamic vs. Kinetic Control (files) |
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