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Spectroscopic Investigation, Kinetic...

Tong, Zhengjia,

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Spectroscopic Investigation, Kinetic Analysis, and Ligand Field Theory Rationalization of Catalytic Reactivity for Data-Driven Methodology Development /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Spectroscopic Investigation, Kinetic Analysis, and Ligand Field Theory Rationalization of Catalytic Reactivity for Data-Driven Methodology Development // Zhengjia Tong.
Author:	Tong, Zhengjia,
Description:	1 electronic resource (578 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-10, Section: B.
Contained By:	Dissertations Abstracts International86-10B.
Subject:	Bands. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31954652
ISBN:	9798311934138

Spectroscopic Investigation, Kinetic Analysis, and Ligand Field Theory Rationalization of Catalytic Reactivity for Data-Driven Methodology Development /
Tong, Zhengjia,

Spectroscopic Investigation, Kinetic Analysis, and Ligand Field Theory Rationalization of Catalytic Reactivity for Data-Driven Methodology Development /Zhengjia Tong. - 1 electronic resource (578 pages)

Source: Dissertations Abstracts International, Volume: 86-10, Section: B.

First-row transition metal catalysis can leverage one or two-electron redox chemistry to catalyze selective C-C bond formation between two stereoelectronically differentiated substrates. Owing to this redox flexibility, many competing reaction pathways could occur, leading to the formation of both desired and undesired products. The electronic structure of the catalytic intermediates and reaction conditions are empirically recognized to modulate product distributions, but identifying the underlying design principle is often challenging. Mechanistic elucidation of the catalytic cycle and spectroscopic elucidation of important factors that influence catalytic reactivity could be beneficial to this endeavor. With the aid of ligand field theory and molecular orbital theory, a direct relationship may be established between the electronic structures of the metal catalysts and the thermodynamic or kinetic parameters of the elementary transformation they catalyze. To this end, this thesis describes the effort of combining spectroscopy, reactivity interpretation, and reaction kinetics to understand Ni-catalyzed reductive alkenylation and acylation of benzylic electrophiles and Cu-catalyzed allylic alkylation of γ-butyric lactone. The research approach and the results described herein are anticipated to aid the emergent effort of data-driven reaction development.

English

ISBN: 9798311934138Subjects--Topical Terms:

3683695
Bands.

Spectroscopic Investigation, Kinetic Analysis, and Ligand Field Theory Rationalization of Catalytic Reactivity for Data-Driven Methodology Development /
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520 $a First-row transition metal catalysis can leverage one or two-electron redox chemistry to catalyze selective C-C bond formation between two stereoelectronically differentiated substrates. Owing to this redox flexibility, many competing reaction pathways could occur, leading to the formation of both desired and undesired products. The electronic structure of the catalytic intermediates and reaction conditions are empirically recognized to modulate product distributions, but identifying the underlying design principle is often challenging. Mechanistic elucidation of the catalytic cycle and spectroscopic elucidation of important factors that influence catalytic reactivity could be beneficial to this endeavor. With the aid of ligand field theory and molecular orbital theory, a direct relationship may be established between the electronic structures of the metal catalysts and the thermodynamic or kinetic parameters of the elementary transformation they catalyze. To this end, this thesis describes the effort of combining spectroscopy, reactivity interpretation, and reaction kinetics to understand Ni-catalyzed reductive alkenylation and acylation of benzylic electrophiles and Cu-catalyzed allylic alkylation of γ-butyric lactone. The research approach and the results described herein are anticipated to aid the emergent effort of data-driven reaction development.
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