Heats of formation, structure, and heteroatom (/sup 17/O, /sup 33/S) NMR studies of organosulfur molecules, radicals, and ions: (Progress report)
Such organosulfur compounds as sulfoxides, thiolsufonates, thiolsulfinates and sulfones will be prepared and investigated by photoionization and photoelectron photoion coincidence (PEPICO) in order to determine the gas phase structures and ground state energies of these molecules and the fragments and ions derived from them. The experimental results will be supplemented by ab initio molecular orbital calculations. A new threshold electron energy analyzer will also be constructed and tested. The application of /sup 17/O and /sup 33/S NMR spectroscopy to problems in organosulfur chemistry is described with major emphasis on the evaluation and identification of organosulfur constituents of coal and petroleum based materials. An important focus of the research is to determine in a semiquantitative manner the effects of substituents on /sup 17/O and /sup 33/S NMR shifts. Continued development of lanthanide shift reagents in /sup 17/O NMR spectroscopy as an analytical tool for determination of ''oxidized'' organosulfur components in ''solution'' coal samples is also proposed. During this granting period, we will integrate our solution /sup 13/C NMR results with those obtained in the solid-state using cross polarization (CP)-magic angle spinning (MAS) techniques. We will also make attempts to observe organosulfur components directly in the solid state using CP-MAS techniques.
- Research Organization:
- North Carolina Univ., Chapel Hill (USA). Dept. of Chemistry
- DOE Contract Number:
- AS05-80ER10641
- OSTI ID:
- 6698640
- Report Number(s):
- DOE/ER/10641-5; ON: DE87006361
- Country of Publication:
- United States
- Language:
- English
Similar Records
Heats of formation of gas phase organosulfur molecules, radicals, and ions measured by PEPICO and applications of /sup 17/O and /sup 33/S NMR spectroscopy to structure determinations of organosulfur compounds, June 1, 1983 to May 31, 1986
Heats of formation of gas phase organosulfur molecules, radicals and ions measured by PEPICO, and application of /sup 17/O and /sup 33/S NMR spectroscopy to structure determinations of organosulfur compounds. Progress report, June 1, 1983-April 15, 1984
Related Subjects
010600* -- Coal
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02 PETROLEUM
023000 -- Petroleum-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ENERGY LEVELS
ENTHALPY
EVEN-ODD NUCLEI
FORMATION HEAT
GROUND STATES
IONIZATION
ISOTOPES
LIGHT NUCLEI
MAGNETIC RESONANCE
MOLECULAR ORBITAL METHOD
NMR SPECTRA
NUCLEAR MAGNETIC RESONANCE
NUCLEI
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXYGEN 17
OXYGEN ISOTOPES
PHOTOIONIZATION
PHYSICAL PROPERTIES
RADICALS
REACTION HEAT
RESONANCE
SPECTRA
STABLE ISOTOPES
STRUCTURAL CHEMICAL ANALYSIS
SULFUR 33
SULFUR ISOTOPES
SYNTHESIS
THERMODYNAMIC PROPERTIES