This document summarizes computational chemistry research on the oxidative C-H activation of various substrates using DDQ. It presents the reaction energies calculated for model substrates 4 and 5, as well as energy profiles showing the transition states for the oxidative C-H activation reaction of substrates 4 and 5. Overall results and conclusions are presented.

1. Computational Chemistry:
Oxidative C-H Activation
with DDQ
SAMANTHA HONG
PENG LIU RESEARCH
GROUP

2. Substrates Investigated In
Computations

3. Computated Reaction Energies Of Model
Substrate 4
ΔG = 19.5 Kcal/mol
ΔG = 19.5 Kcal/mol
ΔG = 19.5 Kcal/mol
ΔG = 19.5 Kcal/mol

4. Computated Reaction Energies Of Model
Substrate 5
ΔG = 19.5 Kcal/mol
ΔG = 19.5 Kcal/mol
ΔG = 19.5 Kcal/mol
ΔG = 19.5 Kcal/mol

5. Energy Profile of Oxidative C-H
Activation of Substrate 4
2
3-TS 4-TS
5-
TS
6-TS
e(DDQ)= -
.76324
e(DDQ)= -.17911
e(DDQ)= -
.10736
e(DDQ)=-.9386
e(DDQ)=.96254
e(substrate)=.7632
3
e(substrate)=.1073
e(substrate)= .17919
e(substrate)=.96254
e(substrate)=.93857

6. Energy Profile of Oxidative C-H Activation of
Substrate 5

7. Summary Of Computational Results

8. Conclusion