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 14 of 14 for “"isotopic substitution"”.
-
Study of the ligand effects on the metal-ligand bond in some new organometallic complexes using FT-Raman and -IR spectroscopy, isotopic substitution and density functional theory techniques
… complex trans-[RhF(=C=CH2)(PiPr3)2] by using isotopic substitution, in conjunction with theoretical calculations. This is also true for the complexes trans-[RhF(CO)(PiPr3)2], trans-[RhF(C2H4)(PiPr3)2], trans-[RhX(=C=CHPh)(PiPr3)2] (X = F, Cl, Br, I, Me, PhCºC) and …
-
In situ laser Raman studies of the mechanism of ethanol oxidation over supported molybdenum oxide
… by in situ laser Raman spectroscopy, deuterium isotopic substitution, together with steady-state and transient reactivity and kinetic measurements. The combination of techniques allows a complete description of the mechanism of ethanol oxidation on MoO₃ supported on SiO₂, Al₂O₃, and TiO₂, …
-
Multi-mode two-dimensional infrared spectroscopy of peptides and proteins
… mode composition of the amide II band due to isotopic substitution of the peptide group. Extension of multi-mode 2D IR to study the amide I'-II' spectra of an ideal protein system, poly-L-lysine, provides direct evidence for the structural sensitivity of the amide II' vibration, particularly …
-
Analysis of the microwave spectrum of the bis-trifluoromethyl nitroxide
… distortion analysis to be performed. Since isotopic substitution was not feasible an r0 structure was determined by doing a least squares fit of the three moments of inertia. The following parameters were not allowed to vary during the least squares fit: reF= 1.32A,rcN= 1.441A, F - C - F = …
-
SPECTROSCOPIC STUDIES OF SOME AROMATIC DECOMPOSITION INTERMEDIATES
… structure of the emitter. Use has been made of isotopic substitution in an examination of aromatic aldehydes and ketones to show that the emitter of a spectrum associated with the presence of benzaldehyde in a discharge is the original molecule. Electronic absorption spectra in the ultra-violet …
-
Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions
… molecules such as H₂⁺ and H₂ including nuclear isotopic substitution studies with deuterium and tritium, as well as electronic substitutions with the muon particle. Preliminary testing for triatomic molecular functionals using a model potential is also included in this dissertation. It has been …
-
Studies on the carbon monoxide dehydrogenase enzyme complex present in acetate-grown Methanosarcina thermophila strain TM-1
… contained g values of 2.073, 2.049, and 2.028. Isotopic substitution with ⁶¹Ni, ⁵⁷Fe, or ¹³Co resulted in broadening of the spectrum consistent with a Ni-Fe-C spin-coupled complex. Acetyl-CoA caused a perturbation of the signal that was not caused by acetyl-phosphate or mercaptoethanol …
-
Stabilization dynamics of the ozone molecular system
… heavier isotopologues of ozone known as 'ozone isotopic anomaly' in the stratosphere is a mass-independent effect (in contrast to most kinetic isotope effects familiar to chemists) that is traced back to the recombination process in the formation of ozone in the Chapman cycle. Understanding the …
-
Kinetics and Mechanism of Ozone Decomposition and Oxidation of Ethanol on Manganese Oxide Catalysts
… on results of in situ Raman spectroscopy, 18O isotopic substitution measurements, and ab initio MO calculations. The reaction pathway of ozone decomposition was elucidated with carefully designed isotopic experiments. The reaction sequence was found to involve two irreversible, kinetically …
-
Near infrared absorption bands of the hydroxyl ion in alkali halide crystals
… The KC1:0H 32 cm-1 band shifted to 23 cm-1 with isotopic substitution, giving an energy ratio of 1.4. The shift ratio for KBr was much smaller, probably less than 1.1. The electric field induced dichroism was measured at 1.4°K for the three alkali chlorides. With parallel polarization, the 11 …
-
The investigation of solvent shell structure and reactivity in solvated metal ion clusters
… N}$ and positively identified using isotopic substitution. The dehydration of methanol to form dimethyl ether and water is driven within M$\sp+$(CH$\sb3$OH)$\sb{\rm N}$ by the excess energy deposited in the cluster during formation. A strong dependence of reactivity on cluster size …
-
The structure of molecular liquids: neutron diffraction and molecular dynamics simulations
… functions (rdfs) for the three samples. The H/D substitution on hydroxyl-hydrogen (Ho) has been used to extract the partial distribution functions, G<sub>XHo</sub>(<i>r</i>) (X=C, O, and H - a methyl hydrogen) and G<sub>XX</sub> (<i>r</i>) at both the distinct and inter-molecular levels from the …
-
The Electronic and Vibrational Spectroscopy of Matrix-Isolated Phthalocyanines – Experiment and Theory
… of the spectroscopic results obtained with isotopic substitution and with predictions from large basis set ab initio density functional theory (DFT) calculations, allow identification of the in-plane (IP) bending mode of H2Pc at 1045 cm-1 and the out-of-plane (OP) bending mode at 765 cm-1. …
-
Interpretation of Infrared and Raman Spectra Using Driven Molecular Dynamics Method
<p>In this computational work, vibrational infrared and Raman spectra of small size gas-phase molecules and complexes are studied using molecular dynamics (MD) method. Additionally, polarizability driven molecular dynamics method is employed to assign prominent vibrational modes beyond the …