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Factor analysis of deuterium isotope effects on 13C NMR chemical shifts in Schiff bases.
Autorzy
Rok wydania
2005
Czasopismo
Numer woluminu
11
Strony
4758-4766
DOI
10.1002/chem.200401350
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
We have analyzed deuterium isotope effects on 13C chemical shifts in a series of o-hydroxy Schiff bases by applying factor analysis. Two orthogonal factors were obtained that explain about 80 and 10 % of the variance of the data. The numerical values of these factors can be related to 1H NMR chemical shifts of the proton involved in the intramolecular bonds δ(XH) (X=O or N). Such a relation allows one to identify clusters of compounds with different tautomeric forms of hydrogen bonding. Application of a similar approach to solution 13C NMR chemical shifts produces three important factors, which have a different structure to factors describing isotope effects. This illustrates well the different nature of chemical shifts and isotope effects. The three factors explain about 54, 15, and 13 % of variance. They can be rationalized and are strongly related to the electronic properties and location of substituents.
Adres publiczny
https://doi.org/10.1002/chem.200401350
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