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NMR property calculations and experimental study of the 1,6-epoxycarvone and α-epoxypinene: a comparison of models

✍ Scribed by Luiz H. K. Queiroz Jr; Valdemar Lacerda Jr; Reginaldo B. dos Santos; Sandro J. Greco; Álvaro Cunha Neto; Eustaquio V. R. de Castro

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
235 KB
Volume
49
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

This work aims at using theoretical calculations of shielding tensors (σ) through different methods [gauge‐independent atomic orbital (GIAO), continuous set of gauge transformations (CSGT) and individual gauges for atoms in molecules (IGAIM)] and spin‐spin coupling constants J using GIAO method to compare these methods and to corroborate the data obtained with the assignment of all of ^1^H and ^13^C NMR signals and the relative stereochemistry of the 1,6‐epoxycarvone and the α‐epoxypinene. All the ^1^H and ^13^C NMR signals were assigned unequivocally. The stereochemistry for the epoxides is trans and the B3LYP theory level with CSGT and IGAIM methods is the best choice to evaluate theoretical chemical shifts for compounds studied. Copyright © 2011 John Wiley & Sons, Ltd.

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