Prediction of 13 C NMR chemical shifts in substituted naphthalenes

Autor:	J.R. Nanney, Christopher A. L. Mahaffy, R. E. Jetton
Rok vydání:	1999
Předmět:	Steric effects chemistry.chemical_compound Correlation coefficient Molar refractivity Chemistry Chemical shift Analytical chemistry Physical chemistry Physical and Theoretical Chemistry Carbon-13 NMR Resonance (chemistry) Standard deviation Naphthalene
Zdroj:	Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 101:365-370
ISSN:	1432-2234 1432-881X
DOI:	10.1007/s002140050454
Popis:	The prediction of the 13C NMR signals for derivatives of naphthalene has been investigated using mathematical modeling techniques. Two empirical multiple regression models which utilize the field, resonance, and Charton's steric parameters together with molar refractivity were developed, one for α- and the other for β-substituted naphthalene derivatives. In the α case the model had a correlation coefficient of observed versus predicted line positions of r = 0.973 with a standard deviation of 2.2 ppm while in the β case r = 0.979 with the standard deviation being 2.3 ppm. The database consisted of 3152 signals from 394 naphthalene derivatives. We also report the use of the Taft steric parameter in place of the Charton steric parameter in the above- mentioned prediction equations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::981f72b7e91ac3f8037fad9388defd81 https://doi.org/10.1007/s002140050454 Zobrazit plný text záznamu Full text from SpringerLink