ISSN:
1573-9171
Keywords:
13C NMR chemical shifts
;
electronic and steric effects
;
increment scheme
;
polyoxynaphthalenes
;
polychlorinated naphthalenes
;
polychlorinated oxynapthalenes
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The increment scheme for calculating chemical shifts of polysubstituted naphthalenes is based on 1- and 2-substituted heterosubgraphs which describe the main part of the substituent effect. The influence of several substituents on13C NMR chemical shifts have been described by two-particle increments corresponding to 1,2- and 2,3-ortho-disubstituted heterosubgraphs (the steric interaction of substituents in the same ring) and also to 1,4-conjugation of the substituents. Conjugation of two benzene rings required the introduction of a two-particle 1,8-heterosubgraph to the increment system. The systems of two-particle increments were obtained for polychlorinated naphthalenes, oxynaphthalenes, and polychlorinated oxynaphthalenes. Predicted13C NMR spectra of polychlorinated naphthalenes not included in the increment analysis proved to be in good agreement with independent measurements.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00699826
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