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Conformational Analysis of 2-(1-Adamantyl)-3-Hydroxybutyric Acid by 1H NMR Spectroscopy and Computational Studies (CROSBI ID 134951)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Ganguli, Bishwajit ; Singh, Ajeet ; Basarić, Nikola ; Matković, Marija ; Mlinarić-Majerski, Kata Conformational Analysis of 2-(1-Adamantyl)-3-Hydroxybutyric Acid by 1H NMR Spectroscopy and Computational Studies // Journal of molecular structure, 888 (2008), 1-3; 238-243. doi: 10.1016/j.molstruc.2007.12.022

Podaci o odgovornosti

Ganguli, Bishwajit ; Singh, Ajeet ; Basarić, Nikola ; Matković, Marija ; Mlinarić-Majerski, Kata

engleski

Conformational Analysis of 2-(1-Adamantyl)-3-Hydroxybutyric Acid by 1H NMR Spectroscopy and Computational Studies

Erythro- and threo- isomers of 2-(1-adamantyl)-3-hydroxybutiric acid (1) have been syntesized, separated and caracterized by 1H NMR spectroscopy. The NMR study showed that threo-1 is present predominantly in intramolecular H-bonded form, whereas there is a rotational mobility in erythro-1. The conformations of erythro- and threo- isomers were examined computationally using the AMBER force filed and density functional calculations. The computed results were found to be in agreement with the observed experimental results, that is threo-1 was found to be intramolecularly hydrogen bonded, while the most stable conformation for erythro-1 was non-hydrogen bonded. The large difference between the the values of the vicinal coupling constant in 1H NMR obtained in CDCl3, CD3CN and d6-DMSO can be an idicator for the intramolecular H-bonding in the case when X-ray structural analysis and high level computations are not possible.

Adamantane; Hidrogen bonds; DFT; NMR spectroscopy

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Podaci o izdanju

888 (1-3)

2008.

238-243

objavljeno

0022-2860

10.1016/j.molstruc.2007.12.022

Povezanost rada

Kemija

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