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 ,
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
