Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 12 of 12 for “"molecular orbital theory"”.
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Molecular Orbital Calculations on Electrophilic Aromatic Substitution
While much emphasis has beer given to the use of molecular orbital calculations to calculate the energy of molecules, little has been achieved toward using molecular orbital theory on a dynamically changing system such as a chemical reaction. | The purpose of this work was to devise a method for …
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Reactivity studies of arene-cis-diols in cycloadditions and potassium permanganate oxidations: synthesis of the corresponding arene-trans-diols and an approach to the synthesis of (+)-pancratistatin
… 2D-NMR analysis and were supported by Frontier Molecular Orbital theory. Finally, arene-trans-diols (200) were synthesized from (7) by a multistep stereoselective protection/deprotection sequence utilizing the Diels-Alder reaction. These compounds serve as intermediates in an approach to the …
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Crystal field aspects of vibrational spectra
Crystal Field Theory (C.F.T.), and its congeners, Ligand Field Theory (L.F.T.) and Molecular Orbital Theory (M.O.T.), have been most successful in explaining many of the properties of transition metal complexes. This is particularly true of their electronic spectra, magnetochemistry and chemical …
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Preparation and Cycloaddition Reactions of Oxazoline Nitrogen Oxides
… N-oxides is forwarded on the basis of frontier molecular orbital theory.
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Numerical Treatment of Schrödinger’s Equation for One-Particle and Two-Particle Systems Using Matrix Method
… on solving the Schrödinger equation using molecular orbital theory techniques. They are either approximate solutions to actual equations or exact solutions to approximate equations. Exact solutions have not found favor due to the computational expense of the problem. Hence, a novel …
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The Ring-opening Polymerisations of Cyclic Olefins
… mechanism was discussed in terms of the molecular orbital theory of bonding.
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Stereoelectronic effects in brominations of cyclopropylarenes and 9-alkylanthracenes
… believed to be due to stereoelectronic effects. Molecular mechanics calculations and X-ray crystallography have been used to demonstrate that 9-cycIopropylanthracene, unlike other cyclopropylarenes, is effectively locked in a conformation which places the a-cyclopropyl C-H bond in alignment with …
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ELECTRONIC MATRIX ISOLATION SPECTROSCOPIC STUDIES OF METAL ATOM PHOTOCHEMISTRY
… is described, (2) by employing this apparatus, molecular scale interactions of the 1:1 metal-water adduct are investigated utilizing electronic absorption spectroscopy, and (3) molecular orbital and electronic state-to-state correlations are invoked to interpret the chemical reaction dynamics of …
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General method for the development of models of electronic structure and bonding: covalent bonds, recoupled pair bonds and through-pair interactions
… bond is essential to our understanding of molecular phenomena. G. N. Lewis laid the groundwork for our understanding of chemical bonds nearly a century ago in his classic 1916 paper in the Journal of the American Chemical Society, “The Atom and the Molecule.” This model was given a firm …
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Modern Electronic Structure Theory using Tensor Product States
… where we partition the system into smaller orbital clusters in which we can define many-particle cluster states and use traditional many-body methods to capture the rest of the inter-cluster correlations. This dissertation can be mainly divided into two parts. In the first part of this …
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Controlling and Exploiting Spiropyran-based Mechanochromism
… as mechanophores,</p><p>react to unveil a new molecular structure and triggering a constructive response. This</p><p>strategy has been explored for a variety of purposes, including stress sensing, stress</p><p>strengthening, small molecule release, catalysis, and development of soft …
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The thermodynamics, kinetics and modelling of fast-charging lithium-ion batteries featuring crystallographic shear niobium metal oxide anodes
… Wadsley-Roth (WR) material family, but gaps in theory and varying experimental conditions make it impossible to compare. The aim of this thesis is to provide a fair and fundamental comparison across this material class, relating compositional and structural properties to cell thermodynamics and …