0000000001301481
AUTHOR
Lilianna Chęcińska
showing 16 related works from this author
Tuning the Electronic Properties of the Dative N-B Bond with Associated O-B Interaction: Electron Localizability Indicator from X-Ray Wavefunction Re…
2016
Despite the immense growth in interest in difluoroborate dyes, the nature of the interactions of the boron atom within the N-BF2 -O kernel is not yet fully understood. Herein, a set of real-space bonding indicators is used to quantify the electronic characteristics of the dative N-B bond in difluoroborate derivatives. The atoms-in-molecules (AIM) partitioning scheme is complemented by the electron localizability indicator (ELI-D) approach, and both were applied to experimental and theoretical electron-density distributions (X-ray constrained wavefunction fitting vs. DFT calculations). Additionally, Fermi orbital analysis was introduced for small DFT models to support and extend the findings…
Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates
2021
A comparative structural study of two related donor–acceptor pyridine-based BF2 complexes, namely, 3-(dimethylamino)-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C8H10BF2N3O (1), and 3-{(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1,1-difluoro-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uide, C18H18BF2N3O (2), containing a dimethylamino group and either the shortest (in 1) or the longest (in 2) charge-transfer path known until now in this family of compounds, is presented. Single-crystal X-ray diffraction analysis supported by computational investigations shed more light on these systems, indicating, among other aspects, the predominance of C—H...F cont…
6-Amino-2-(pivaloylamino)pyridinium benzoate
2013
In the crystal structure of the title salt, C10H16N3O+·C7H5O2−, the cations and anions are linked to each other via N—H⋯O hydrogen bonds, forming infinite chains running along [010]. The crystal structure also features C—H⋯O and π–π stacking interactions, which assemble the chains into supramolecular layers parallel to (100). The π–π stacking interactions are observed between the pyridine rings of inversion-related cations with a centroid–centroid distance of 3.867 (2) Å. Financial support from the National Science Centre in Kraków (grant No. NCN204 356840) is gratefully acknowledged. Academy Professor Kari Rissanen (Academy of Finland grant Nos. 122350, 140718, 265328 and 263256) and th…
Symmetric Fluoroborate and its Boron Modification: Crystal and Electronic Structures
2019
Four boron-carrying molecules were synthesized and purified. These were found to be (a) relatively neutral with respect to the parent BF derivative and (b) functionalized by donor&ndash
Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffract…
2012
The series of nine 2-benzoylmethylenequinoline difluoroborates have been synthesized and characterized by multinuclear magnetic resonance, X-ray diffraction (XRD), and computational methods. The through-space spin-spin couplings between (19)F and (1)H/(13)C nuclei have been observed in solution. The NMR chemical shifts have been correlated to the Hammett substituent constants. The crystal structures of six compounds have been solved by XRD. For two derivatives the X-ray wave function refinement was performed to evaluate the character of bonds in the NBF(2)O moiety by topological and integrated bond descriptors.
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate
2013
The asymmetric unit of the title compound, C14H22N4O2·0.25C6H14·0.5H2O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-halfn-hexane solvent molecule situated on an inversion center. In one independentMmolecule, one of the twotert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. Then-hexane solvent molecule is disordered between two conformations in the same ratio. The water molecule bridges two independentMmoleculesviaO—H...O, N—H...O and O—H...N hydrogen bonds into a 2M·H2O unit, and these units are further linked by N—H...N hydrogen bonds into chains running in the [010] dire…
CCDC 901286: Experimental Crystal Structure Determination
2013
Related Article: Anna Zakrzewska, Erkki Kolehmainen, Arto Valkonen, Esa Haapaniemi, Kari Rissanen, Lilianna Chęcińska, and Borys Ośmiałowski|2013|J.Phys.Chem.A|117|252|doi:10.1021/jp311072q
CCDC 1014209: Experimental Crystal Structure Determination
2014
Related Article: Anna Zakrzewska, Erkki Kolehmainen, Arto Valkonen, Esa Haapaniemi, Kari Rissanen, Lilianna Chęcińska, and Borys Ośmiałowski|2013|J.Phys.Chem.A|117|252|doi:10.1021/jp311072q
CCDC 1572932: Experimental Crystal Structure Determination
2020
Related Article: Błażej Dziuk, Borys Ośmiałowski, Bartosz Zarychta, Krzysztof Ejsmont, Lilianna Chęcińska|2019|Crystals|9|662|doi:10.3390/cryst9120662
CCDC 1572931: Experimental Crystal Structure Determination
2020
Related Article: Błażej Dziuk, Borys Ośmiałowski, Bartosz Zarychta, Krzysztof Ejsmont, Lilianna Chęcińska|2019|Crystals|9|662|doi:10.3390/cryst9120662
CCDC 1014211: Experimental Crystal Structure Determination
2014
Related Article: Anna Zakrzewska, Erkki Kolehmainen, Arto Valkonen, Esa Haapaniemi, Kari Rissanen, Lilianna Chęcińska, and Borys Ośmiałowski|2013|J.Phys.Chem.A|117|252|doi:10.1021/jp311072q
CCDC 901285: Experimental Crystal Structure Determination
2013
Related Article: Anna Zakrzewska, Erkki Kolehmainen, Arto Valkonen, Esa Haapaniemi, Kari Rissanen, Lilianna Chęcińska, and Borys Ośmiałowski|2013|J.Phys.Chem.A|117|252|doi:10.1021/jp311072q
CCDC 1572930: Experimental Crystal Structure Determination
2020
Related Article: Błażej Dziuk, Borys Ośmiałowski, Bartosz Zarychta, Krzysztof Ejsmont, Lilianna Chęcińska|2019|Crystals|9|662|doi:10.3390/cryst9120662
CCDC 1014210: Experimental Crystal Structure Determination
2014
Related Article: Anna Zakrzewska, Erkki Kolehmainen, Arto Valkonen, Esa Haapaniemi, Kari Rissanen, Lilianna Chęcińska, and Borys Ośmiałowski|2013|J.Phys.Chem.A|117|252|doi:10.1021/jp311072q
CCDC 1572933: Experimental Crystal Structure Determination
2020
Related Article: Błażej Dziuk, Borys Ośmiałowski, Bartosz Zarychta, Krzysztof Ejsmont, Lilianna Chęcińska|2019|Crystals|9|662|doi:10.3390/cryst9120662
CCDC 1014212: Experimental Crystal Structure Determination
2014
Related Article: Anna Zakrzewska, Erkki Kolehmainen, Arto Valkonen, Esa Haapaniemi, Kari Rissanen, Lilianna Chęcińska, and Borys Ośmiałowski|2013|J.Phys.Chem.A|117|252|doi:10.1021/jp311072q