Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex. / Kinzhalov, Mikhail A.; Baykov, Sergey V.; Novikov, Alexander S.; Haukka, Matti; Boyarskiy, Vadim P.
в: Zeitschrift fur Kristallographie - Crystalline Materials, Том 234, № 3, 03.2019, стр. 155-164.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex
AU - Kinzhalov, Mikhail A.
AU - Baykov, Sergey V.
AU - Novikov, Alexander S.
AU - Haukka, Matti
AU - Boyarskiy, Vadim P.
PY - 2019/3
Y1 - 2019/3
N2 - 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)=NHC6H2Cl2NH2}{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.
AB - 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)=NHC6H2Cl2NH2}{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.
KW - crystal structure
KW - DFT
KW - Hirshfeld surface analysis
KW - non-covalent interactions
KW - palladium(II)-diaminocarbene complexes
KW - QTAIM
UR - http://www.scopus.com/inward/record.url?scp=85055023964&partnerID=8YFLogxK
UR - http://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2018-2100/zkri-2018-2100.xml
UR - http://www.mendeley.com/research/intermolecular-hydrogen-bonding-hcl-crystal-structure-palladiumiibisdiaminocarbene-complex
U2 - 10.1515/zkri-2018-2100
DO - 10.1515/zkri-2018-2100
M3 - Article
AN - SCOPUS:85055023964
VL - 234
SP - 155
EP - 164
JO - Zeitschrift fur Kristallographie - Crystalline Materials
JF - Zeitschrift fur Kristallographie - Crystalline Materials
SN - 2194-4946
IS - 3
ER -
ID: 36063582