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.
Results
Showing 1 to 20 of 121 for “"molecular orbital"”.
-
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 …
-
A Semi-Empirical Molecular Orbital Model for Inorganic Molecules
Made available in DSpace on 2014-12-09T17:35:57Z (GMT). No. of bitstreams: 1 6808217.pdf: 4827150 bytes, checksum: cd15be62439c3a7e66caba80f3a1988a (MD5) Previous issue date: 1967
-
A MOLECULAR ORBITAL STUDY OF 5-FLUOROURACIL AND RELATED COMPOUNDS
… atom is also mechanistically described. A molecular orbital study employing the CNDO/2 approximation was performed on 5-fluorouracil, uracil, and thymine and the results support the mechanisms and chemical effects drawn from the literature which center around the bond polarization of the …
-
Molecular orbital calculations of the activities of a series of CNS drugs
CNDO/2 molecular orbital calculations were performed on a series of twenty-nine derivatives of methaqualone (2-methyl-3-o-tolyl-4(3H)-quinazoline). The indices which were computed were frontier electron densities, charge densities, E<sub>HOMO</sub>, E<sub>LUMO</sub>, the difference between …
-
Molecular Orbital Calculations Applied to Donor Systems and Carbon-13-Proton Coupling Constants
Made available in DSpace on 2014-12-09T17:35:14Z (GMT). No. of bitstreams: 1 6507137.pdf: 2607847 bytes, checksum: 65bc19494064aefdba83358963ef4bab (MD5) Previous issue date: 1965
-
Purely ionic and molecular orbital modelings of the bonding in mineral crystal structures
… most stable structures for ionic crystals. The molecular orbital (MO) model has been used to determine minimum-energy geometries and electron density distributions in sulfate hydroxyacid molecules. These molecules have been used to model the bonding in sulfate crystals. SO bond lengths …
-
A New Terazulenic Platform
… the design of materials for applications in molecular electronics. One of the special interests is the design of molecular rectifiers. This thesis includes the work toward a novel rectifying molecule. A terazulenic scaffold with electron-donating and electron-withdrawing groups at odd and …
-
Molecular Design and Photophysical Characterization of Synthetic Bacteriochlorins for Solar Energy Conversion and Photodynamic Therapy
… hemes) have one and zero reduced pyrrole rings. Molecular design characteristics are revealed by understanding the effects of substituent types and patterns and the central metal ion on the photophysical properties and electronic structure. These effects are elucidated via studies of the optical …
-
Potential Energy Surfaces for Intermolecular Proton Transfers in Crystalline Aspirin: A Computational Study
<p>Ab initio molecular orbital methods and density functional theory were used to model the potential energy surface of intermolecular proton transfers in crystalline aspirin. Using these surfaces the importance of intermolecular interactions and excited states to the proton transfer were also …
-
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 …
-
Simulation of polymer solar cell characteristics by amps-1d
… Excitons travel from highest unoccupied molecular orbital (HOMO) level of conjugated polymer material to lowest unoccupied molecular orbital (LUMO) level of fullerene material. Exciton is regarded as a bound state of electron and hole.
-
Silicon Oxide Nanoparticles Reveal the Origin of Silicate Grains in Circumstellar Environments
… of the most abundant oxygen bearing species in molecular astronomical regions is SiO. It has been conjectured that silicate formation probably proceeds via the agglomeration of these molecular species; however there are no studies to reveal the microscopic mechanism. We have used a synergistic …
-
Development and Efficient Implementation of Electron-Hole Interaction Kernel for Investigation of Electronic Excitations in Semiconductor and Metallic Nanoparticles
… present in most excited state methods. Dressed molecular orbital basis is presented to compress the configuration space in metallic nanoparticles, resulting in a cheap multi-reference approach to obtaining electron-correlation. Finally, the moment generated molecular orbital basis is derived to …
-
Experimental and Theoretical Studies of Inorganic Reactions: Part 1 - Studies of the Ligand Exchange Reactions of Cobalt(ii) Complexes by Nuclear Magnetic Resonance Techniques. Part 2 - Molecular Orbital Studies of the Trans Influence Phenomenon and the Kinetic Trans Effect Inplatinum(ii) Complexes
Made available in DSpace on 2014-12-09T17:36:19Z (GMT). No. of bitstreams: 1 6910890.pdf: 6019024 bytes, checksum: 4dd9d9bb4a5b8d88ba54af43c348df89 (MD5) Previous issue date: 1968
-
Following a Photochemical Reaction of Br2 using Photoion and Photoelectron Momentum Spectroscopy
… model for simulating both atomic and molecular photoelectron spectra.. For atomic ionization, various of interference structures are comprehensively studied. In particular, we investigate the origin of fan-like interference structure by employing a time-variable soft-core Coulomb …
-
Synthesis and X-ray Diffraction Structure of 8,9-Dichloropyrrolo[1,2-a]perimidin-10-one
… has been studied by extended Hückel molecular orbital calculations.
Page 1 of 7