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 “"bond dissociation energy"”.
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Synthetic, Structural and Thermochemical Studies of N-Heterocyclic Carbene (NHC) and Tertiary Phosphine Ligands in the Ni(CO)2(L)x (L-PR3, NHC) Systems
… (8) and (9) led to the determination of average bond dissociation energy of Ni-NHC (NHC = ICy, IMes) and Ni-P (P = PCy3, PPh3, P(p-Tol)3, P(m-Tol)3).
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Heterogeneous catalytic conversion of biomass to added-value biofuels and chemicals
… are linked via various ether and carbon-carbon bonds. It is the second most abundant biopolymer after cellulose, accounting for 15-30 % of the lignocellulosic constituent with the potential to be a renewable source of small aromatic feedstock molecules. The catalytic conversion of lignin from …
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Noncovalent Interactions Between Alkali Metal Cation And Aza/thia-Crown Macrocycles: Mass Spectrometric Techniques And Theoretical Studies
… alkali metal cations. Infrared multiple photon dissociation (IRMPD) action spectroscopy and energy-resolved collision-induced dissociation (CID) techniques were used in conjunction with theoretical electronic structure calculations to characterize the structures, binding interactions, and …
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Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
… of accurately reproducing ab initio potential energy surfaces. However, most of their applications have been targeted at near-equilibrium closed-shell structures. This project aims to address this limitation by developing highly accurate and transferable MLIPs that can be applied to both …
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Molecular beam studies of excitation and electron transfer reactions
… regions of the KBrNa molecular potential energy surfaces. These nonadiabatic interactions were also used to help explain the differing fine-structure state populations produced in the previous NaBr + K transition state spectra. A hyperthermal seeded supersonic alkali atom source was …
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Reducing interferences in glow discharge spectroscopies using transient operation and collision -induced dissociation
… The second method is to employ collision-induced dissociation in a quadrupole ion trap in order to reduce molecular interferences in atomic mass spectrometry.;Optical and mass spectrometric studies are described in which the spatio-temporal evolution of the pulsed glow discharge is elucidated. The …
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Expanding Deoxygenative Transformations of Alcohols by Phosphorus Compounds Through Geometric Deformation
… transformations by forming strong P=O bonds in phosphine oxides. While typical trigonal σ³-P compounds are nucleophilic, it has been demonstrated that lowering the C₃ᵥ-symmetry of σ³-P compounds to Cₛ-symmetry leads to enhanced electrophilicity of the P-center. Such electrophilic …
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The Reaction Kinetics of Neutral Free Radicals and Radical Ions Studied by Laser Flash Photolysis
… a pattern was revealed. For substrates with C-H bond dissociation energy (BDE) > 92 kcal/mole, activation energy increases with increasing BDE (as expected). However, for substrates with a lower BDE, the activation energy levels out at approximately 2 kcal/mole, essentially independent of …
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Investigation of nitroxide-mediated thermal and photochemical reactions of living free radical polymerization.
… the reactions involved in the LFRP process. The bond dissociation energy (BDE) of the labile C-O bond of the alkoxyamine initiators was found to be ca. 28 kcal/mol and is dependent on the resulting carbon centered radical produced upon thermal decomposition. Lower activation energies were …
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Synthesis of coordination complexes and the use of X-ray diffraction data towards the development of refinement of occupancy of spherical atoms (ROSA), a new approach for the determination of atomic partial charges
… Challenges arise in overcoming the high bond dissociation energy of carbon-hydrogen bonds (~410 kJ/mole), selectively targeting non-polar C-H bonds, and activating dioxygen. Enzymes have provided inspiration due to their ability to selectively catalyze reactions in high yields with rates …
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Selective oxidation of methane in a trickle bed reactor over a platinum-based catalyst
… could provide a more cost-effective and less energy-intensive utilization of natural gas compared to the industrial two-step syngas based route. Despite the numerous approaches investigated for direct methane to methanol (DMTM) conversion in the last century such as homogeneous gas-phase, …