第十周作業 (2022/11/22)

計算化學作業 2022/11/22 王俊霖

  1. 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

files

  1. 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 : 

1

barrier height : [-115.889620-(-115.907012)] x 627.5 = 10.913 kcal/mol

Files

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

Ene Reaction of 1-Pentene (files)

SN2 Reaction of Bromide and Methyl Chloride (files)

Carbene Additions to Alkenes (files)

Stereospecific Diels-Alder Reactions (files)

Ziegler-Natta Polymerization of Ethylene (files)

Thermodynamic vs. Kinetic Control (files)