Structures of polychlorinated naphthalenes and oxynaphthalenes and their13C NMR chemical shifts |
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Authors: | V. I. Dostovalova L. A. Fedorov |
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Affiliation: | (1) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation;(2) V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, 19 ul. Kosygina, 117975 Moscow, Russian Federation |
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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.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp.625–628, April, 1994. |
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Keywords: | 13C NMR chemical shifts electronic and steric effects increment scheme polyoxynaphthalenes polychlorinated naphthalenes polychlorinated oxynapthalenes |
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