Tetrel bonding and other non-covalent interactions assisted supramolecular aggregation in a new Pb(II) complex of an isonicotinohydrazide
| dc.contributor.author | Mahmoudi, Ghodrat | |
| dc.contributor.author | Abedi, Marjan | |
| dc.contributor.author | Lawrence, Simon E. | |
| dc.contributor.author | Zangrando, Ennio | |
| dc.contributor.author | Babashkina, Maria G. | |
| dc.contributor.author | Klein, Axel | |
| dc.contributor.author | Frontera, Antonio | |
| dc.contributor.author | Safin, Damir A. | |
| dc.contributor.funder | Science Foundation Ireland | en |
| dc.contributor.funder | Agencia Estatal de Investigación | en |
| dc.contributor.funder | Ministerio de Ciencia e Innovación | en |
| dc.contributor.funder | University of Maragheh | en |
| dc.date.accessioned | 2022-01-21T10:44:42Z | |
| dc.date.available | 2022-01-21T10:44:42Z | |
| dc.date.issued | 2020-09-04 | |
| dc.date.updated | 2022-01-21T09:42:34Z | |
| dc.description.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 N2O3 square pyramidal coordination environment around Pb(II). The ligand L− is coordinated through the 2-pyridyl N-atom, one aza N-atom, and the carbonyl O-atom. The nitrite ligand binds in a κ2-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 N4O3 coordination, constructed from two Pb–N and three Pb–O covalent bonds, and two Pb⋯N tetrel bonds. Dimeric units in the structure of [PbL(NO2)]n are formed by the Pb⋯N=C(O) tetrel bonds and intermolecular electrostatically enforced π+⋯π− stacking interactions between the 2- and 4-pyridyl rings and further stabilized by C–H⋯π 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-connected fes (Shubnikov plane net) topology defined by the point symbol (4∙82). The Hirshfeld surface analysis of [PbL(NO2)] revealed that the intermolecular H⋯X (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 C⋯C and C⋯N interactions, corresponding to the intermolecular π⋯π stacking interactions. Notably, intermolecular Pb⋯N and, most interestingly, Pb⋯H interactions are remarkable contributors to the molecular surface of [PbL(NO2)]. While the former contacts are due to the Pb⋯N tetrel bonds, the latter contacts are mainly due to the interaction with the methyl H-atoms in the π⋯π stacked [PbL(NO2)] molecules. Molecular electrostatic potential (MEP) surface calculations showed marked electrostatic contributions to both the Pb⋯N tetrel bonds and the dimer forming π+⋯π− stacking interactions. Quantum theory of atoms in molecules (QTAIM) analyses underlined the tetrel bonding character of the Pb⋯N 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. | en |
| dc.description.sponsorship | Ministerio de Ciencia e Innovación, and Agencia Estatal de Investigación, Spain (MICIU/AEI of Spain (project CTQ2017-85821-R FEDER funds); Science Foundation Ireland (grant no. 05/PICA/B802/EC07) | en |
| dc.description.status | Peer reviewed | en |
| dc.description.version | Published Version | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.articleid | 4056 | en |
| dc.identifier.citation | Mahmoudi, G., Abedi, M., Lawrence, S. E., Zangrando, E., Babashkina, M. G., Klein, A., Frontera, A. and Safin, D. A. (2020) ‘Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide’, Molecules, 25 (18), 4056, (15 pp). doi: 10.3390/molecules25184056 | en |
| dc.identifier.doi | 10.3390/molecules25184056 | en |
| dc.identifier.endpage | 15 | en |
| dc.identifier.issn | 1420-3049 | |
| dc.identifier.issued | 18 | en |
| dc.identifier.journaltitle | Molecules | en |
| dc.identifier.startpage | 1 | en |
| dc.identifier.uri | https://hdl.handle.net/10468/12439 | |
| dc.identifier.volume | 25 | en |
| dc.language.iso | en | en |
| dc.publisher | MDPI | en |
| dc.relation.project | info:eu-repo/grantAgreement/SFI/SFI Principal Investigator Programme (PI)/05/PICA/B802/IE/Design and Synthesis of Novel Phosphononucleosides - Potential Antiviral Agents/ | en |
| dc.relation.uri | https://www.mdpi.com/1420-3049/25/18/4056 | |
| dc.rights | © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license | en |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | en |
| dc.subject | Crystal structure | en |
| dc.subject | DFT calculations | en |
| dc.subject | Hirshfeld surface analysis | en |
| dc.subject | Isonicotinohydrazide | en |
| dc.subject | Lead(II) | en |
| dc.subject | Non-covalent interaction | en |
| dc.subject | Tetrel bond | en |
| dc.title | Tetrel bonding and other non-covalent interactions assisted supramolecular aggregation in a new Pb(II) complex of an isonicotinohydrazide | en |
| dc.type | Article (peer-reviewed) | en |
