Universität zu Köln

Mahmoudi, Ghodrat ORCID: 0000-0002-4846-5283, Abedi, Marjan, Lawrence, Simon E., Zangrando, Ennio, Babashkina, Maria G., Klein, Axel ORCID: 0000-0003-0093-9619, Frontera, Antonio ORCID: 0000-0001-7840-2139 and Safin, Damir A. (2020). Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide. Molecules, 25 (18). BASEL: MDPI. ISSN 1420-3049

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Abstract

A new supramolecular Pb(II) complex[PbL(NO2)](n)was synthesized from Pb(NO3)(2),N'-(1-(pyridin-2-yl)ethylidene)isonicotinohydrazide (HL) and NaNO2.[PbL(NO2)](n)is constructed from discrete [PbL(NO2)] units with an almost ideal N(2)O(3)square pyramidal coordination environment around Pb(II). The ligandL(-)is coordinated through the 2-pyridyl N-atom, one aza N-atom, and the carbonyl O-atom. The nitrite ligand binds in a kappa(2)-O,O coordination mode through both O-atoms. The Pb(II) center exhibits a hemidirected coordination geometry with a pronounced coordination gap, which allows a close approach of two additional N-atoms arising from the N=C(O) N-atom of an adjacent molecule and from the 4-pyridyl N-atom from the another adjacent molecule, yielding a N(4)O(3)coordination, constructed from two Pb-N and three Pb-O covalent bonds, and two PbMIDLINE HORIZONTAL ELLIPSISN tetrel bonds. Dimeric units in the structure of[PbL(NO2)](n)are formed by the PbMIDLINE HORIZONTAL ELLIPSISN=C(O) tetrel bonds and intermolecular electrostatically enforced pi+MIDLINE HORIZONTAL ELLIPSIS pi(-)stacking interactions between the 2- and 4-pyridyl rings and further stabilized by C-HMIDLINE HORIZONTAL ELLIPSIS pi intermolecular interactions, formed by one of the methyl H-atoms and the 4-pyridyl ring. These dimers are embedded in a 2D network representing a simplified uninodal 3-connectedfes(Shubnikov plane net) topology defined by the point symbol (4 center dot 8(2)). The Hirshfeld surface analysis of [PbL(NO2)] revealed that the intermolecular HMIDLINE HORIZONTAL ELLIPSISX (X = H, C, N, O) contacts occupy an overwhelming majority of the molecular surface of the [PbL(NO2)] coordination unit. Furthermore, the structure is characterized by intermolecular CMIDLINE HORIZONTAL ELLIPSISC and CMIDLINE HORIZONTAL ELLIPSISN interactions, corresponding to the intermolecular pi MIDLINE HORIZONTAL ELLIPSIS pi stacking interactions. Notably, intermolecular PbMIDLINE HORIZONTAL ELLIPSISN and, most interestingly, PbMIDLINE HORIZONTAL ELLIPSISH interactions are remarkable contributors to the molecular surface of [PbL(NO2)]. While the former contacts are due to the PbMIDLINE HORIZONTAL ELLIPSISN tetrel bonds, the latter contacts are mainly due to the interaction with the methyl H-atoms in the pi MIDLINE HORIZONTAL ELLIPSIS pi stacked [PbL(NO2)] molecules. Molecular electrostatic potential (MEP) surface calculations showed marked electrostatic contributions to both the PbMIDLINE HORIZONTAL ELLIPSISN tetrel bonds and the dimer forming pi+MIDLINE HORIZONTAL ELLIPSIS pi(-)stacking interactions. Quantum theory of atoms in molecules (QTAIM) analyses underlined the tetrel bonding character of the PbMIDLINE HORIZONTAL ELLIPSISN interactions. The manifold non-covalent interactions found in this supramolecular assembly are the result of the proper combination of the polyfunctional multidentate pyridine-hydrazide ligand and the small nitrito auxiliary ligand.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mahmoudi, Ghodrat UNSPECIFIED orcid.org/0000-0002-4846-5283 UNSPECIFIED Abedi, Marjan UNSPECIFIED UNSPECIFIED UNSPECIFIED Lawrence, Simon E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Zangrando, Ennio UNSPECIFIED UNSPECIFIED UNSPECIFIED Babashkina, Maria G. UNSPECIFIED UNSPECIFIED UNSPECIFIED Klein, Axel UNSPECIFIED orcid.org/0000-0003-0093-9619 UNSPECIFIED Frontera, Antonio UNSPECIFIED orcid.org/0000-0001-7840-2139 UNSPECIFIED Safin, Damir A. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-320403
DOI:	10.3390/molecules25184056
Journal or Publication Title:	Molecules
Volume:	25
Number:	18
Date:	2020
Publisher:	MDPI
Place of Publication:	BASEL
ISSN:	1420-3049
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Inorganic Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language HIRSHFELD SURFACE-ANALYSIS; LEAD(II) ARCHITECTURES; MOLECULAR-STRUCTURE; PI-INTERACTIONS; CRYSTAL-STRUCTURES; BASIS-SETS; LIGAND; 5-PHENYL-2,2'-BIPYRIDINE; COPPER(I); STACKING Multiple languages Biochemistry & Molecular Biology; Chemistry, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/32040