Journal article
Simulation of carbon-13 nuclear magnetic resonance spectra of linear cyclic aromatic compounds
Analytical chemistry (Washington), Vol.61(23), pp.2658-2664
12/01/1989
DOI: 10.1021/ac00198a014
Abstract
Hückel molecular orbital theory and molecular mechanics calculations are used to derive structural parameters that allow carbon-13 nuclear magnetic resonance spectra of linear cyclic aromatic compounds to be modeled. With a set of 32 substituted benzenes, naphthalenes, and anthracenes, three models are derived that allow complete spectra to be simulated to an average error of 0.509 ppm. The accuracy of the simulations is keyed by the development of a series of electronic structural parameters based on free valence and autopolarizability, two parameters derived from the molecular orbital calculations. The performance of the computed models is evaluated in detail, and they are subsequently applied to the simulation of spectra of compounds not included in the model development work. The predictive ability of the models is Judged to be excellent based on an analysis of these simulated spectra. © 1989, American Chemical Society. All rights reserved.
Details
- Title: Subtitle
- Simulation of carbon-13 nuclear magnetic resonance spectra of linear cyclic aromatic compounds
- Creators
- Abigail S BarberGary W Small
- Resource Type
- Journal article
- Publication Details
- Analytical chemistry (Washington), Vol.61(23), pp.2658-2664
- Publisher
- American Chemical Society
- DOI
- 10.1021/ac00198a014
- ISSN
- 0003-2700
- eISSN
- 1520-6882
- Language
- English
- Date published
- 12/01/1989
- Academic Unit
- Chemistry
- Record Identifier
- 9984216677602771
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