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Pregled bibliografske jedinice broj: 314123

Časopis

Autori: Ganguli, Bishwajit; Singh, Ajeet; Basarić, Nikola; Matković, Marija; Mlinarić-Majerski, Kata
Naslov: Conformational Analysis of 2-(1-Adamantyl)-3-Hydroxybutyric Acid by 1H NMR Spectroscopy and Computational Studies
Izvornik: Journal of Molecular Structure (0022-2860) 888 (2008), 1-3; 238-243
Vrsta rada: članak
Ključne riječi: Adamantane; Hidrogen bonds; DFT; NMR spectroscopy
Sažetak:
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.
Projekt / tema: 098-0982933-2911
Izvorni jezik: ENG
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bazama podataka:
Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Kategorija: Znanstveni
Znanstvena područja:
Kemija
URL Internet adrese: http://dx.doi.org/10.1016/j.molstruc.2007.12.022
http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TGS-4RGFD82-1-8&_cdi=5262&_user=3875467&_orig=browse&_coverDate=12%2F31%2F2007&_sk=999999999&view=c&wchp=dGLbVzb-zSkWz&md5=d1901465476ed264c32a5f052d7b4bfc&ie=/sdarticle.pdf
Broj citata:
Altmetric:
DOI: 10.1016/j.molstruc.2007.12.022
URL cjelovitog teksta:
Google Scholar: Conformational Analysis of 2-(1-Adamantyl)-3-Hydroxybutyric Acid by 1H NMR Spectroscopy and Computational Studies
Upisao u CROSBI: Enidija Lukša (eluksa@irb.hr), 12. Pro. 2007. u 11:35 sati



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