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. / Kinzhalov, Mikhail A.; Baykov, Sergey V.; Novikov, Alexander S.; Haukka, Matti; Boyarskiy, Vadim P.

In: Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 234, No. 3, 03.2019, p. 155-164.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{32fb1869518d48159d7cee089eb398c9,

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

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)=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.",

keywords = "crystal structure, DFT, Hirshfeld surface analysis, non-covalent interactions, palladium(II)-diaminocarbene complexes, QTAIM",

author = "Kinzhalov, {Mikhail A.} and Baykov, {Sergey V.} and Novikov, {Alexander S.} and Matti Haukka and Boyarskiy, {Vadim P.}",

year = "2019",

month = mar,

doi = "10.1515/zkri-2018-2100",

language = "English",

volume = "234",

pages = "155--164",

journal = "Zeitschrift fur Kristallographie - Crystalline Materials",

issn = "2194-4946",

publisher = "De Gruyter",

number = "3",

}

RIS

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