Journal article
(Original article)


SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline in Solution


Publication Details
Author(s): Othersen O, Waibel R, Lanig H, Gmeiner P, Clark T
Publisher: American Chemical Society
Publication year: 2006
Volume: 110
Journal issue: 48
Pages range: 24766-24774
ISSN: 1520-6106
eISSN: 1520-5207
Language: English

Abstract

A combination of structures, energies, and spectral data calculated using density functional theory (DFT) with experimental NMR data has been used to assign conformational equilibria for tetracycline and 5a,6anhydrotetracycline in water at pH 1, 7, and 10 and in chloroform (5a,6-anhydrotetracycline) and methanol (tetracycline). The results suggest that tetracycline always prefers the extended conformation but that 5a,6anhydrotetracycline exists in water as a mixture of the two conformers and in chloroform exclusively in the twisted conformation. The conformational equilibria are also shown to be pH dependent. © 2006 American Chemical Society.



How to cite
APA: Othersen, O., Waibel, R., Lanig, H., Gmeiner, P., & Clark, T. (2006). SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline in Solution. Journal of Physical Chemistry B, 110(48), 24766-24774. https://dx.doi.org/10.1021/jp064457s

MLA: Othersen, Olaf, et al. "SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline in Solution." Journal of Physical Chemistry B 110.48 (2006): 24766-24774.

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