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Computer-assisted pseudorotation analysis of five-membered rings by means of proton spin–spin coupling constants: Program PSEUROT

✍ Scribed by Frank A. A. M. De Leeuw; Cornelis Altona

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 860 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040319

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✦ Synopsis

A computer method for the calculation of the pseudorotational parameters in five-membered rings from vicinal proton spin-spin coupling constants is described. Some typical problems met in practice are discussed. Applications of the program in the conformational analysis of some substituted cyclopentanes are presented.

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Through-Space effects on vicinal proton

Through-Space effects on vicinal proton spin–spin coupling constants mediated via hetero atoms: Nonequivalence of cis couplings in five-membered rings

✍ Frank A. A. M. De Leeuw; Aart A. Van Beuzekom; Cornelis Altona 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 918 KB

Theoretical studies are presented, aimed a t the elucidation of through-space effects exerted by bridgehead oxygen and nitrogen atoms on cisoidal proton spin-spin coupling constants in 7-hetero-substituted norbornanes. The finite perturbation theory intermediate neglect of differential overlap ( IND