Pathways for C—H Activation and Functionalization by Group 9 Metals Page: IV
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TABLE OF CONTENTS
Page
A C K N O W LED G EM EN TS ...................................................................................................................iii
LIST O F T A B LES ................................................................................................................................v i
LIST O F FIG U R ES .............................................................................................................................v ii
LIST O F S C H E M ES ............................................................................................................................ ix
CH A PTER 1 IN TRO D UCT IO N ............................................................................................................ 1
CHAPTER 2 THEORETICAL STUDY OF REDUCTIVE FUNCTIONALIZATION OF METHYL LIGANDS OF
GROUP 9 COMPLEXES SUPPORTED BY TWO BIPYRIDYL LIGANDS: A KEY STEP IN CATALYTIC
HYDROCARBON FUNCTIONALIZATION .......................................................................................6
2.1 Intro d u ctio n ............................................................................................................ 6
2.2 Results and D iscussion ....................................................................................... 11
2.2.1 Structure of the (bis-bipyridine)Rh-alkyl Complexes................... 11
2.2.2 Impact of Ancillary Ligand Modification ................................................15
2.2.3 Impact of Supporting Ligand Modification ...........................................18
2.2.4 Im pact of N ucleophile........................................................................... 20
2.2.5 Im pact of M etal ...................................................................................... 2 1
2.2.6 Correlation of LUMO Energies and Reaction Barriers.................. 22
2.3 Sum m ary and Conclusions ................................................................................. 26
2.4 Com putational Details ....................................................................................... 29
2.5 A cknow ledgem ents............................................................................................ 29
CHAPTER 3 REDUCTIVE FUNCTIONALIZATION OF A RHODIUM(Ill)-METHYL BOND BY
ELECTRONIC MODIFICATION OF THE SUPPORTING LIGAND....................................................31
3.1 Intro d u ctio n .......................................................................................................... 3 1
3.2 Results and D iscussion ....................................................................................... 34
3.3 C o n clu sio n s ........................................................................................................... 4 1
CHAPTER 4 REDUCTIVE FUNCTIONALIZATION OF A RHODIUM(Ill)-METHYL BOND IN ACIDIC
MEDIA ........................................................................................................................................... 42Iv
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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/m1/5/: accessed July 16, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .