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Carbon‐13 NMR spectra of 1,3‐dioxolanes. II —determination of α, β and γ parameters for 2‐ and 4‐methyl groups in stereoisomeric derivatives by the pattern molecule method
Author(s) -
Espinosa Antonio,
Gallo Miguel A.,
Campos Joaquín,
Entrena Antonio,
Camacho Encarnación
Publication year - 1988
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260260204
Subject(s) - chemistry , ring (chemistry) , molecule , dioxolane , computational chemistry , carbon fibers , carbon 13 nmr , stereochemistry , group (periodic table) , nmr spectra database , spectral line , organic chemistry , algorithm , physics , astronomy , composite number , computer science
On the basis of the stereochemistry of the 1,3‐dioxolane ring, the molecular pattern method allows the establishment of α, β and γ parameters for the 2‐Me and 4‐Me substituents. Values of α, β and γ additive parameters for the syn and anti 4‐Me group in 2,2,4‐trisubstituted‐1,3‐dioxolanes are proposed. The average values of the α, β and γ effects for the 2‐Me and 4‐Me groups obtained by the molecular pattern method are consistent with those reported from a multiple linear regression analysis.