Journal article
Simulation of carbon-13 nuclear magnetic resonance spectra of cycloalkanols with computer-based structural descriptors
Analytical chemistry (Washington), Vol.55(7), pp.1128-1134
06/01/1983
DOI: 10.1021/ac00258a034
Abstract
The use of computer-based methodology for the simulation of carbon-13 NMR spectra Is demonstrated. Linear models are developed that successfully simulate the spectra of a set of 31 cycloalkanols. The calculated models account for the effects of heteroatoms and stereochemistry. Highly accurate predictions are achieved In cases In which subtle structural differences produce significant differences in chemical shifts. No prior Information Is required other than the chemical structures whose spectra are to be predicted. Procedures are demonstrated for evaluating the calculated models. As a final test, the spectra of compounds not Included in the model formation step are simulated. © 1983, American Chemical Society. All rights reserved.
Details
- Title: Subtitle
- Simulation of carbon-13 nuclear magnetic resonance spectra of cycloalkanols with computer-based structural descriptors
- Creators
- Gary W SmallPeter C Jurs
- Resource Type
- Journal article
- Publication Details
- Analytical chemistry (Washington), Vol.55(7), pp.1128-1134
- Publisher
- American Chemical Society
- DOI
- 10.1021/ac00258a034
- ISSN
- 0003-2700
- eISSN
- 1520-6882
- Language
- English
- Date published
- 06/01/1983
- Academic Unit
- Chemistry
- Record Identifier
- 9984216586702771
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