Di- and Trisubstituted γ-Lactones. Conformational Study by Molecular Mechanics Calculations and Coupling Constant Analysis

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Abstract

A conformational study on di- and trisubstituted γ-butyrolactones has been performed using molecular mechanics (MM) calculations and analysis of coupling constants through an empirically generalized Karplus equation. Our results corroborate the existence of only two envelope conformations for every compound. Calculated coupling constants reproduce experimental values with a global root-mean-square (rms) deviation of 0.93 Hz. © 1986, American Chemical Society. All rights reserved.
Original languageEnglish
Pages (from-to)3946-3951
JournalJournal of Organic Chemistry
Volume51
Issue number21
DOIs
Publication statusPublished - 1 Jan 1986

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