White Rose University Consortium logo
University of Leeds logo University of Sheffield logo York University logo

A Quantum Chemical Study of Grignard Reagent Formation and the Chemical Bond in dicarbon.

Kirsopp, Josh (2016) A Quantum Chemical Study of Grignard Reagent Formation and the Chemical Bond in dicarbon. MSc by research thesis, University of York.

This is the latest version of this item.

[img]
Preview
Text
Thesis.pdf - Examined Thesis (PDF)
Available under License Creative Commons Attribution-Noncommercial-No Derivative Works 2.0 UK: England & Wales.

Download (29Mb) | Preview

Abstract

This thesis presents a quantum chemical study of Grignard reagent formation and the effect modifying the chosen ether solvent has on Grignard reagent structure. Isotropic shielding calculations are used as one method of investigation for the first time in organometallic compounds. New interactions are discussed, including halogen bonding in transition states. A second investigation has been performed into the nature of the chemical bond in dicarbon. Isotropic shielding calculations both along the molecular axis and in the molecular plane provide new insights into the order of the bond and the extent to which the centres are hybridised according to valence bond theory. Ionic species are discussed, with the doubly positive dinitrogen ion displaying almost identical shielding patterns to dicarbon.

Item Type: Thesis (MSc by research)
Keywords: Quantum Chemistry, Valence Bond Theory, Grignard Reagents, dicarbon, C2, Computational Chemistry, Magnetic Shielding, Isotropic Shielding.
Academic Units: The University of York > Chemistry (York)
Depositing User: Mr Josh Kirsopp
Date Deposited: 13 Jan 2017 10:57
Last Modified: 22 Dec 2017 01:18
URI: http://etheses.whiterose.ac.uk/id/eprint/15828

Available Versions of this Item

  • A Quantum Chemical Study of Grignard Reagent Formation and the Chemical Bond in dicarbon. (deposited 13 Jan 2017 10:57) [Currently Displayed]

You do not need to contact us to get a copy of this thesis. Please use the 'Download' link(s) above to get a copy.
You can contact us about this thesis. If you need to make a general enquiry, please see the Contact us page.

Actions (repository staff only: login required)