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Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy

✍ Scribed by W. Bremser; M. Klier; E. Meyer

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
921 KB
Volume
7
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

A novel approach to utilising digital computers and a collection of reference data for the interpretation of ^13^CNMR spectra is outlined. Because of the almost unlimited possibilities of molecular structures in organic chemistry, a matching of subspectra with substructures seems most appropriate, followed by an iterative confirmation of the suggested structures. For this purpose the possibility of a search for structure increments and the accompanying chemical shifts is provided by linking the spectroscopic and structural information using a formulae reading machine and generating the topological connectivity table. Three practical examples demonstrate the application of this set of programs and some of the experiences gained during operation.

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