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@article{1601281, author = {Babjaková, Eva and Dastychová, Lenka and Hanulíková, Barbora and Kuřitka, Ivo and Nečas, Marek and Vašková, Hana and Vícha, Robert}, article_location = {Amsterdam}, article_number = {APR}, doi = {http://dx.doi.org/10.1016/j.molstruc.2014.12.074}, keywords = {1-Adamantyl; 1.3-Diones; Vibration spectroscopy; X-ray; DFT calculations}, language = {eng}, issn = {0022-2860}, journal = {Journal of Molecular Structure}, title = {Synthesis, molecular structure and vibrational spectra of 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-diones}, url = {https://www.sciencedirect.com/science/article/pii/S0022286014012800}, volume = {1085}, year = {2015} }
TY - JOUR ID - 1601281 AU - Babjaková, Eva - Dastychová, Lenka - Hanulíková, Barbora - Kuřitka, Ivo - Nečas, Marek - Vašková, Hana - Vícha, Robert PY - 2015 TI - Synthesis, molecular structure and vibrational spectra of 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-diones JF - Journal of Molecular Structure VL - 1085 IS - APR SP - 207-214 EP - 207-214 PB - ELSEVIER SCIENCE BV SN - 00222860 KW - 1-Adamantyl KW - 1.3-Diones KW - Vibration spectroscopy KW - X-ray KW - DFT calculations UR - https://www.sciencedirect.com/science/article/pii/S0022286014012800 L2 - https://www.sciencedirect.com/science/article/pii/S0022286014012800 N2 - 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-adamanty1)-2-phenylpropan-1,3-dione. In addition to the single crystal X-ray diffraction analysis of three of the prepared compounds, the experimental H-1 and C-13 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 center dot center dot center dot H and O center dot center dot center dot H contacts dominate the intermolecular interactions in the solid state, whereas it pi center dot center dot center dot pi stacking plays a marginal role. ER -
BABJAKOVÁ, Eva, Lenka DASTYCHOVÁ, Barbora HANULÍKOVÁ, Ivo KUŘITKA, Marek NEČAS, Hana VAŠKOVÁ a Robert VÍCHA. Synthesis, molecular structure and vibrational spectra of 1,3-bis(1-adamantyl)-2-phenylpropan-1,3-diones. \textit{Journal of Molecular Structure}. Amsterdam: ELSEVIER SCIENCE BV, 2015, roč.~1085, APR, s.~207-214. ISSN~0022-2860. Dostupné z: https://dx.doi.org/10.1016/j.molstruc.2014.12.074.
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