GIAO chemical shifts calculations of some polycyclic cage compounds: Unambiguous assignment of NMR signals and stereoisomers

Autor:	Álvaro Cunha Neto, Roberta C. Salles, Felicia Megumi Ito, Dênis Pires de Lima, Eustáquio V.R. Castro, Reginaldo Bezerra dos Santos, Adilson Beatriz, Layla R. Barbosa, Valdemar Lacerda, Sandro J. Greco
Rok vydání:	2012
Předmět:	Inorganic Chemistry Computational chemistry Chemistry Chemical shift Organic Chemistry Carbon-13 NMR Spectroscopy Basis set Analytical Chemistry
Zdroj:	Journal of Molecular Structure. 1007:191-195
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2011.10.045
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8fd3b3cf050568d7dc073a2249bb2160 https://doi.org/10.1016/j.molstruc.2011.10.045 Zobrazit plný text záznamu Full Text from ScienceDirect