GET_pdf delibra

Volume 9 (1) 2003, 147-161


Wieczorek Daria 1, Dega-Szafran Zofia 2, Szafran Mirosław 2, Szymusiak Henryk 1, Zieliński Ryszard 1, Głembalska Renata 2

1 Department of Technology and Environmental Protection, Poznan University of Economics,
Aleja Niepodleglości 10, 60-967 Poznan, Poland
2Faculty of Chemistry, Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznan, Poland


Rec. 7 November 2003

DOI:   10.12921/cmst.2003.09.01.147-161



Screening constants for model structures of linear and twisted conformers of N-(ω-carboxyalkyl)-N-methylmorpholinium inner salts (MMBn) and N-(ω-carboxyalkyl)-N-methylpiperidinium inner salts (MPBn) with the alkyl spacer (n) containing 1-5 methylene groups calculated by the GIAO/B3LYP/6-31+G(d, p) are reported and analyzed. Linear correlations between the experimental 1H and 13C chemical shifts and computed absolute shielding constants have been obtained. These results suggest that in solution twisted conformers dominate. The linear correlations between the calculated 15N absolute shielding constants for MMBn and MPBn suggest that the two kinds of betaines have similar structures.


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