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Synthesis, molecular structure and vibrational spectra of 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-diones

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dc.title Synthesis, molecular structure and vibrational spectra of 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-diones en
dc.contributor.author Babjaková, Eva
dc.contributor.author Dastychová, Lenka
dc.contributor.author Hanulíková, Barbora
dc.contributor.author Kuřitka, Ivo
dc.contributor.author Nečas, Marek
dc.contributor.author Vašková, Hana
dc.contributor.author Vícha, Robert
dc.relation.ispartof Journal of Molecular Structure
dc.identifier.issn 0022-2860 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2015
utb.relation.volume 1085
dc.citation.spage 207
dc.citation.epage 214
dc.type article
dc.language.iso en
dc.publisher Elsevier
dc.identifier.doi 10.1016/j.molstruc.2014.12.074
dc.relation.uri https://www.sciencedirect.com/science/article/pii/S0022286014012800
dc.subject 1,3-Diones en
dc.subject 1-Adamantyl en
dc.subject DFT calculations en
dc.subject Vibration spectroscopy en
dc.subject X-ray en
dc.description.abstract The interest in the oxo-enol tautomerism of 1,3-dioxo compounds is justified by their usefulness in many synthetic fields. A series of new 1,3-bis(1-adamantyl)propan-1,3-diones with a variably substituted phenyl ring at the C2 position was prepared either by the reaction of an appropriate Grignard reagent with adamatane-1-carbonyl chloride or by SEAr on the unsubstituted 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-dione. In addition to the single crystal X-ray diffraction analysis of three of the prepared compounds, the experimental 1H and 13C NMR, IR and Raman spectroscopic data were assigned and compared to those obtained by DFT computations. In the solid state, the syn-dioxo forms were exclusively observed, which are shown to also predominate in CHCl3 solutions. The analysis of the Hirshfeld surface revealed that H⋯H and O⋯H contacts dominate the intermolecular interactions in the solid state, whereas π⋯π stacking plays a marginal role. en
utb.faculty Faculty of Technology
utb.faculty Faculty of Applied Informatics
dc.identifier.uri http://hdl.handle.net/10563/1004151
utb.identifier.obdid 43873474
utb.identifier.scopus 2-s2.0-84921635502
utb.identifier.wok 000350075100025
utb.identifier.coden JMOSB
utb.source j-scopus
dc.date.accessioned 2015-02-17T15:12:58Z
dc.date.available 2015-02-17T15:12:58Z
dc.description.sponsorship Internal Founding Agency of Tomas Bata University in Zlin [IGA/FT/2014/002]
utb.contributor.internalauthor Babjaková, Eva
utb.contributor.internalauthor Dastychová, Lenka
utb.contributor.internalauthor Hanulíková, Barbora
utb.contributor.internalauthor Kuřitka, Ivo
utb.contributor.internalauthor Vašková, Hana
utb.contributor.internalauthor Vícha, Robert
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