NDLI: Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex

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Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex

Content Provider	Scilit
Author	Kinzhalov, Mikhail A. Baykov, Sergey V. Novikov, Alexander Haukka, Matti Boyarskiy, Vadim P.
Copyright Year	2018
Abstract	The reaction of bis(isocyanide)palladium complex cis-[PdCl₂(CNXyl)₂] (Xyl=2,6-Me₂C₆H₃) with excess of 4,5-dichlorobenzene-1,2-amine in a C₂H₄Cl₂/MeOH mixture affords monocationic bis(diaminocarbene) complex cis-[PdClC{(NHXyl)=NHC₆H₂Cl₂ NH₂}{C(NHXyl)=NHC₆H₂Cl₂NH₂}]Cl (3) in moderate yield (42%). Complex 3 exists in the solid phase in the H-bonded dimeric associate of two single charged organometallic cations and two chloride anions according to X-ray diffraction data. The Hirshfeld surface analysis for the X-ray structure of 3 reveals that the crystal packing is determined primarily by intermolecular contacts H–Cl, H–H, and H–C. The intermolecular hydrogen bonds N–H···Cl and C–H···Cl in the H-bonded dimeric associate of 3 were studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method, and estimated energies of these supramolecular contacts vary from 1.6 to 9.1 kcal/mol. Such non-covalent bonding means that complex 3 is an anionic receptor for the chloride anions.
Related Links	http://www.degruyter.com/downloadpdf/j/zkri.ahead-of-print/zkri-2018-2100/zkri-2018-2100.xml
Ending Page	164
Page Count	10
Starting Page	155
ISSN	21944946
e-ISSN	21967105
DOI	10.1515/zkri-2018-2100
Journal	Zeitschrift für Kristallographie - Crystalline Materials
Issue Number	3
Volume Number	234
Language	English
Publisher	Walter de Gruyter GmbH
Publisher Date	2019-03-26
Access Restriction	Open
Subject Keyword	Zeitschrift Für Kristallographie - Crystalline Materials Crystallography Crystal Structure Dft Hirshfeld Surface Analysis Non-covalent Interactions Palladium(ii)-diaminocarbene Complexes Qtaim Journal: Zeitschrift für Kristallographie - Crystalline Materials, Vol- 234
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science Inorganic Chemistry

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