Degree Type

Thesis

Date of Award

2020

Degree Name

Master of Science

Department

Chemistry

Major

Physical Chemistry

First Advisor

Theresa L Windus

Abstract

With the wealth of quantum chemistry software available, the computational molecular sciences community recognized the need for an open and extensible ecosystem of quantum chemistry for the modern scientific era. The Quantum Chemistry Common Driver and Database (QCDB) is one such application programming interface that addresses this need. QCDB introduces interoperability across multiple quantum chemistry software packages and implements best practices options. Through the work in this thesis and in tandem with the Molecular Sciences Software Institute (MolSSI) and their Quantum Chemistry Archive ecosystem (QCArchive), the QCDB has been able to integrate NWChem, among other programs, and many of its quantum mechanics options.

Non-innocent ligands are an important, understudied component in catalytic reactions. With the interest in developing transition metal-catalyzed reactions due to their natural abundance, sustainability, and cost-effectiveness, studying reaction progress with a non-innocent ligand provides an avenue of catalytic reactions that are highly active and versatile. Computational calculations were made for the hydroamination of a bis-amide Zr-complex to produce the tris-amide Zr-complex, including the transition state and binding energy of the dimethylamine.

DOI

https://doi.org/10.31274/etd-20200624-21

Copyright Owner

Annabelle Lolinco

Language

en

File Format

application/pdf

File Size

90 pages

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