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 15 of 15 for “"Bond dissociation energies"”.
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Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
… extends the scope of possible applications to Bond Dissociation Energy (BDE) prediction, for example, with relevance to cytochrome P450 metabolism modelling. In this work, three methods are compared – Gaussian Approximation Potentials (GAP), Atomic Cluster Expansion (ACE), and MACE – in their …
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Structure, heats of formation, and bond dissociation energies of group IIIa-group IVA-group VA molecules for chemical hydrogen storage systems
… thermodynamic properties, heats of formation and bond dissociation energies (BDEs), from CCSD(T) calculations in conjunction with correlation consistent basis sets extrapolated to the complete basis set limit, including additional core-valence, scalar-relativistic, and atomic spin-orbit …
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Experimental And Theoretical Studies Of Binding Interactions In Divalent Transition Metal Cation-N-Donor Ligand Complexes: Structures, Sequential Bond Dissociation Energies, Mechanisms And Energetics Of Collision-Induced Dissociation
… make use of energy-resolved collision-induced dissociation (CID) techniques that are carried out in a custom-built guided ion beam tandem mass spectrometer (GIBMS) to probe the structures, energetics, and fragmentation behavior of the complexes of interest. Electronic structure theory …
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Development of Mass Spectrometric Methods for the Analysis of Components and Complex Interactions in Biological Systems
… by methylene blue, and lastly toluidine blue. Bond dissociation energies and apparent reaction enthalpies for the fragmentation pathways of lithiated acylglycerols were experimentally determined by collision activation in a triple quadrupole mass spectrometer. A developed novel derived …
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Molecular Electronic Structure via Photoelectron Imaging Spectroscopy
… C₄H₃S and C₄H₃O radical states are observed, and bond dissociation energies are defined. Next, a new model used to qualitatively analyze photoelectron angular distributions resulting from mixed s - p hybrid states is presented and applied to detachment from pyridinide, C₅H₄N⁻; as a benchmark …
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Thermochemical properties of fluorinated hydrocarbons, hydroperoxides, and fluorinated hydroperoxides; thermochemistry and kinetics on dissociation and association reactions of oxiranyl radical
… thermochemical properties and bond energies, for alkyl and fluoro hydroperoxides and fluoro alcohols are determined with comparison of data from a number of different ab initio, density functional theory (DFT) and composite calculation methods, and basis sets. Kinetic parameters …
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Thermochemistry and bond energies of acetohydrazide, amides and cyclic alkyl ethers
Structure, thermochemical properties, bond energies and internal rotation potentials of Acetic Acid Hydrazide (CH_3CONHNH_2), Acetamide (CH_3CONH_2) and N-methyl Acetamide (CH3CONHCH3) and their radicals corresponding to loss of hydrogen atom have been studied. Gas phase standard enthalpies of …
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Analysis and Chemical Applications of Metal–Metal Bonds and Large Language Models
… behavior. Building on this platform, a quadruply bonded dimolybdenum–based organometallic additive was introduced into a NaPF₆/dimethyl carbonate electrolyte to improve sodium metal battery performance. This strategy addressed persistent issues with interfacial instability and dendritic growth, …
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Investigations of Thermochemistry and the Kinetics of H Atom Radical Reactions
… up to the G3 level of theory, the C-H bond strengths of several alkanes were calculated. The bond strengths were calculated using two working reactions. From the results, it is apparent that the bond strengths decrease as methyl groups are added to the central carbon. The results are in …
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Thermochemistry of fluorinated aldehydes and corresponding radicals;thermochemistry and kinetics of diethyl ether and ethyl oxirane relative to reactions under atmospheric and combustion conditions
… entropies (S(T)), heat capacities (Cp(T)), and bond dissociation energies (BDEs) for several common and complex hydrocarbon fuel species are determined using computational chemical methods. [Delta]H f 298 values are calculated using isodesmic reactions with the CBS-APNO, CBS-4M, CBS-QB3, G2, G3, …
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Stereoelectronic effects in brominations of cyclopropylarenes and 9-alkylanthracenes
… conformation which places the a-cyclopropyl C-H bond in alignment with the p-orbitals of the aromatic system. This proper alignment activates the a-cyclopropyl hydrogen for abstraction by bromine atom. The relative reactivities of several 9-alkylanthracenes towards bromine atom are established, …
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Accurate ionic bond energy measurements with TCID mass spectrometry and imaging PEPICO spectroscopy
… here. In the first, metal-cyclopentadienyl bond dissociation energies (BDEs) were measured for seven metallocene ions (Cp<sub>2</sub>M<sup>+</sup>, Cp = η<sup>5</sup>-cyclopentadienyl = c-C<sub>5</sub>H<sub>5</sub>, M = Ti, V, Cr, Mn, Fe, Co, Ni) using threshold collision-induced …
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Studies In the Optimization of the Suzuki-Miyaura Reaction
… to form 3:1 compounds. Equilibrium constants for dissociation of the PdL3 compounds were measured over a range of temperatures, yielding the thermodynamic parameters of dissociation and estimated Pd-P bond dissociation energies. Additionally, the generation of heteroleptic species serve to confirm …
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Computational thermochemistry of hydrocarbons, oxygenates, cyclic alkanes, and furans
… entropies (S (T)), heat capacities (C_p(T)), and bond dissociation energies (BDEs) for several common and complex hydrocarbon fuel species are determined using computational chemical methods. [Delta]H _{f 298} values are calculated using work reactions with the B3LY P (6-31 G(d,p) and …
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Theoretical And Experimental Studies Of Noncovalent Metal Cation Binding And Base Pairing Interactions Of Cytosine And Modified Cytosines
… of the nucleobases. The infrared multiple photon dissociation (IRMPD) action spectroscopy of five alkali metal cation-cytosine complexes, M<sup>+</sup>(cytosine), where M<sup>+</sup> = Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup>+</sup>, are examined using a Fourier …