Pathways for C—H Activation and Functionalization by Group 9 Metals Page: V
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4.1 Introduction .......................................................................................................... 4 2
4.2 Results and Discussion .......................................................................................45
4.3 C o n clu sion s ........................................................................................................... 5 1
4.4 Computational Methods................................................................................... 53
CHAPTER 5 MECHANISM OF HYDROGENOLYSIS OF AN IRIDIUM-METHYL BOND: EVIDENCE FOR
A METHANE COMPLEX INTERMEDIATE .....................................................................................55
5.1 Intro d u ctio n .......................................................................................................... 5 5
5.2 Summary of Experimental Results.....................................................................56
5.3 Computational Results and Discussions ............................................................58
CHAPTER 6 DFT STUDIES ON LIGAND OPTIMIZATION OF C-H ACTIVATION BY
Phebo xlr(O A c)2(H 20))..................................................................................................................... 6 2
6.1 Intro d u ctio n .......................................................................................................... 6 2
6.2 Computational Methods................................................................................... 66
6.3 Reaction Pathway ............................................................................................. 67
6.3.1 Loss of W ater from Pheboxlr(OAc)2(H20)..............................................67
6.3.2 Hydrocarbon Binding to Pheboxlr(OAc)2.............................................. 68
6.3.3 Carbon-Hydrogen Bond Activation......................................................69
6.4 Impact of Ligand Modification ...........................................................................72
6.4.1 Effect of para-substitution on Aryl Linker ............................................. 73
6.4.2 Modifications of the Aryl Backbone ......................................................74
6.4.3 Effect of Pincer Arm Substitution ..........................................................76
6.4.4 Effect of Modifying Acetate Base ..........................................................78
6.5 Summary and Conclusions.................................................................................80
CHAPTER 7 CLOSING REMARKS AND CHAPTER SUMMARY.......................................................82
R E FE R E N C ES .................................................................................................................................. 8 8V
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Pahls, Dale R. Pathways for C—H Activation and Functionalization by Group 9 Metals, dissertation, May 2015; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc801909/m1/6/: accessed July 16, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .