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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Mechanistic Studies on Transition Metal-Catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods (Hardcover, 1st ed. 2017)
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Mechanistic Studies on Transition Metal-Catalyzed C-H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods (Hardcover, 1st ed. 2017)
Series: Springer Theses
Expected to ship within 18 - 22 working days
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This thesis presents detailed mechanistic studies on a series of
important C-H activation reactions using combined computational
methods and mass spectrometry experiments. It also provides
guidance on the design and improvement of catalysts and ligands.
The reactions investigated include: (i) a nitrile-containing
template-assisted meta-selective C-H activation, (ii)
Pd/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H
activation, (iii) Pd/MPAA catalyzed asymmetric C-H activation
reactions, and (iv) Cu-catalyzed sp3 C-H
cross-dehydrogenative-coupling reaction. The book reports on a
novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which
successfully explains the meta-selectivity observed experimentally.
For reaction (ii), with a combined DFT/MS method, the author
successfully reveals the roles of MPAA ligands and a new C-H
activation mechanism, which accounts for the improved reactivity
and high meta-selectivity and opens new avenues for ligand design.
She subsequently applies ion-mobility mass spectrometry to capture
and separate the [Pd(MPAA)(substrate)] complex at different stages
for the first time, providing support for the internal-base model
for reaction (iii). Employing DFT studies, she then establishes a
chirality relay model that can be widely applied to MPAA-assisted
asymmetric C-H activation reactions. Lastly, for reaction (iv) the
author conducts detailed computational studies on several plausible
pathways for Cu/O2 and Cu/TBHP systems and finds a reliable method
for calculating the single electron transfer (SET) process on the
basis of benchmark studies.
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