Zobrazeno 1 - 10 of 235 pro vyhledávání: '"Drahomír Hnyk"'
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Akademický článek
Access to cationic polyhedral carboranes via dynamic cage surgery with N-heterocyclic carbenes
Autor: Jan Vrána, Josef Holub, Maksim A. Samsonov, Zdeňka Růžičková, Josef Cvačka, Michael L. McKee, Jindřich Fanfrlík, Drahomír Hnyk, Aleš Růžička
Publikováno v: Nature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
In comparison to their neutral or anionic counterparts, examples of cationic boron clusters remain scarce. Here, the authors prepare a variety of cationic polyhedral boranes by reacting closo-10-vertex carboranes with N-heterocyclic carbenes; the res
Externí odkaz: https://doaj.org/article/21c4119fa0b647f68aac02e4a0513d98
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2
Akademický článek
DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability
Autor: Michael L. McKee, Jan Vrána, Josef Holub, Jindřich Fanfrlík, Drahomír Hnyk
Publikováno v: Molecules, Vol 28, Iss 8, p 3645 (2023)
Modern computational protocols based on the density functional theory (DFT) infer that polyhedral closo ten-vertex carboranes are key starting stationary states in obtaining ten-vertex cationic carboranes. The rearrangement of the bicapped square pol
Externí odkaz: https://doaj.org/article/afa1c22035f9494d8e306e642c5211d0
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8
B-H⋯π and C-H⋯π interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides
Autor: Jindřich Fanfrlík, Jiří Brynda, Michael Kugler, Martin Lepšík, Klára Pospíšilová, Josef Holub, Drahomír Hnyk, Jan Nekvinda, Bohumír Grüner, Pavlína Řezáčová
Publikováno v: Physical chemistry chemical physics : PCCP.
Among non-covalent interactions, B-H⋯π and C-H⋯π hydrogen bonding is rather weak and less studied. Nevertheless, since both can affect the energetics of protein-ligand binding, their understanding is an important prerequisite for reliable predi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3109c009cb3cea88955f0b924a2754c
https://pubmed.ncbi.nlm.nih.gov/36594655
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9
Akademický článek
Reactions of Experimentally Known Closo-C2B8H10 with Bases. A Computational Study
Autor: Josef Holub, Jindřich Fanfrlík, Michael L. McKee, Drahomír Hnyk
Publikováno v: Crystals, Vol 10, Iss 10, p 896 (2020)
On the basis of the direct transformations of closo-1,2-C2B8H10 with OH(−) and NH3 to arachno-1,6,9-OC2B8H13(−) and arachno-1,6,9-NC2B8H13, respectively, which were experimentally observed, the DFT computational protocol was used to examine the c
Externí odkaz: https://doaj.org/article/efd5ccf6206f46c9a270d55978ccf38a
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10
Akademický článek
The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes (X = F, Cl, Br, I)
Autor: Miroslav Havránek, Maksim A. Samsonov, Josef Holub, Zdeňka Růžičková, Ladislav Drož, Aleš Růžička, Jindřich Fanfrlík, Drahomír Hnyk
Publikováno v: Molecules, Vol 25, Iss 5, p 1200 (2020)
Although 1-Ph-2-X-closo-1,2-C2B10H10 (X = F, Cl, Br, I) derivatives had been computed to have positive values of the heat of formation, it was possible to prepare them. The corresponding solid-state structures were computationally analyzed. Electrost
Externí odkaz: https://doaj.org/article/6ef3ad25e6734b33b74e0f75cbc2dbf1
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