Theses and Dissertations

Date of Award

5-2022

Document Type

Thesis

Degree Name

Master of Science (MS)

Department

Chemistry

First Advisor

Dr. Tülay A. Ateṣin

Second Advisor

Dr. William D. Jones

Third Advisor

Dr. Manar Shoshani

Abstract

The structural analysis of the Nickel (Bisdiisopropylphospino)ethane, also known as [Ni(dippe)H]2, has been heavily studied in our group in collaboration with William D. Jones's group. A computational analysis of the [Ni(dippe)] fragment was performed to determine the structural relationship between the nickel center and its phosphine ligand, due to phosphines having both electronic and steric properties. The reactivity of the Nickel will be most dependent on the dippe ligand. A conformational search generated 244 conformers after a thorough minimization using Molecular Mechanic (MM) calculations where a thorough minimization was performed and then re-minimized using a SEED command until unique conformers remained. Quantum Mechanical (QM) calculations were then performed using DFT to optimize the 244 conformers and then duplicates were further removed, where 177 unique conformers remained. The lowest five energy conformers below 1.0 kcal/mol were studied heavily to better understand the 3D structure of the [Ni(dippe)] fragment. The conformers associated with the five-membered chelate rings (λ/∂) and the isopropyl groups (anti/gauche) were systematically analyzed. The Boltzmann distribution of the conformers generated will be presented. This study can be applied in the growing field of Ni-catalyzed reactions with bidentate phosphines.

Comments

Copyright 2022 Jennifer L. Sanchez. All Rights Reserved.

https://go.openathens.net/redirector/utrgv.edu?url=https://www.proquest.com/dissertations-theses/structural-analysis-ni-dippe-fragment-using/docview/2699799726/se-2?accountid=7119

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