Simulation of carbon-13 nuclear magnetic resonance spectra of methyl-substituted norbornan-2-ols

Carbon-13 NMR Spectral Simulation

“…For example, if only a few carbons in a given atom subset are in molecules that have primary carbon atoms located five bonds away, a descriptor encoding this particular struc-1118 A • ANALYTICAL CHEMISTRY, VOL. 61, NO 19 values. Consequently, this descriptor would probably be of little value in characterizing the chemical shifts for this subset of carbons, because it is not representative of the entire atom subset.…”

“…One method of determining how well the models function as a unit is by direct spectral comparison between each simulated and corresponding observed spectrum. Figure 4 depicts the simulated and observed spectra for endo-5methyl-endo-2-norbornanol (19). A visual comparison of the two spectra will show that there are differences be tween them but does not provide a quantitative measure of how closely the simulated spectrum approximates the observed spectrum.…”

Estimation of autoignition temperatures of hydrocarbons, alcohols, and esters from molecular structure

“…Applications of adapt techniques are becoming more widespread. Focusing just on recent physical property applications, this technique has been used to successfully study and model normal boiling points of heterocyclic compounds (Stanton et al, 1991), gas chromatography retention indexes (Anker et al, 1990), Henry's law constants (Dunnivant et al, 1992), surface tensions (Stanton and Jurs, 1992), and 13C NMR spectral data (Egolf et al, 1988). The goal of the present work is to see if the adapt methodology can be extended to explore and model yet another physical property: autoignition temperature.…”

Automated model selection for the simulation of carbon-13 nuclear magnetic resonance spectra of cyclopentanones and cycloheptanones

“…Previous reports from this laboratory described imaging of surfaces by employing the feedback 1 Current address: Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125. mode, where the steady-state tip current, iT, controlled by an electrochemical reaction at the tip electrode, is a function of the solution composition, tip-substrate distance, d, and the nature of the substrate itself. The measurement of ¿r can thus provide information about the topography of the sample surface as well as its electrical and chemical properties; electrodes (e.g., minigrids and interdigitated electrode arrays) (6)(7)(8), polymer and oxide films on electrode (7,9), and biological materials (10) have been imaged. Thus SECM allows, at least in favorable circumstances, analysis of surface features with high spatial resolution.…”