Title of article
GIAO chemical shifts calculations of some polycyclic cage compounds: Unambiguous assignment of NMR signals and stereoisomers
Author/Authors
Salles، نويسنده , , Roberta C. and Lacerda Jr.، نويسنده , , Valdemar and Barbosa، نويسنده , , Layla Rosلrio and Ito، نويسنده , , Felيcia M. and de Lima، نويسنده , , Dênis P. and dos Santos، نويسنده , , Reginaldo B. and Greco، نويسنده , , Sandro J. and Neto، نويسنده , , ءlvaro C. and de Castro، نويسنده , , Eustلquio V.R. and Beatriz، نويسنده , , Adilson، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
5
From page
191
To page
195
Abstract
GIAO model at DFT/B3LYP level of theory using the cc-pVTZ basis set was employed for calculations of 1H and 13C NMR chemical shifts (δ) for various rigid polycyclic compounds. The data obtained were used as an auxiliary tool to an unequivocal assignment of all 1H and 13C NMR signals and the endo/exo stereochemistry of the strained compounds studied. For these compounds the theoretical model adopted was sufficient to obtain a good description of chemical shifts.
Keywords
NMR calculations , Assignments , GIAO model , Cage-like compounds
Journal title
Journal of Molecular Structure
Serial Year
2012
Journal title
Journal of Molecular Structure
Record number
1970772
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