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http://elar.urfu.ru/handle/10995/101706
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Поле DC | Значение | Язык |
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dc.contributor.author | Mahmoudi, G. | en |
dc.contributor.author | Zangrando, E. | en |
dc.contributor.author | Miroslaw, B. | en |
dc.contributor.author | Gurbanov, A. V. | en |
dc.contributor.author | Babashkina, M. G. | en |
dc.contributor.author | Frontera, A. | en |
dc.contributor.author | Safin, D. A. | en |
dc.date.accessioned | 2021-08-31T14:59:11Z | - |
dc.date.available | 2021-08-31T14:59:11Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative / G. Mahmoudi, E. Zangrando, B. Miroslaw, et al. — DOI 10.1016/j.ica.2021.120279 // Inorganica Chimica Acta. — 2021. — Vol. 519. — 120279. | en |
dc.identifier.issn | 201693 | - |
dc.identifier.other | Final | 2 |
dc.identifier.other | All Open Access, Bronze | 3 |
dc.identifier.other | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85101401351&doi=10.1016%2fj.ica.2021.120279&partnerID=40&md5=f81df6ec965a8ca76cde87f77a31b107 | |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/101706 | - |
dc.description.abstract | In this work we report a new Hg(II) coordination compound [Hg(HL)(SCN)2], which was readily obtained from a mixture of Hg(SCN)2 and N'-(1-(pyridin-2-yl)ethylidene)nicotinohydrazide (HL). The metal cation is chelated by the organic ligand in a N,N',O tridentate manner through the 2-Py and amide nitrogen donors, and carbonyl oxygen atom. The coordination sphere is filled by the sulfur donors of two thiocyanate anions, thus yielding a pentacoordinated geometry, which is best described as being about 64% along the pathway of distortion from the ideal square pyramidal toward trigonal bipyramidal structure. In addition, the metal center forms two types of the Hg⋯N spodium bonds, which are formed with the 3-Py nitrogen atom of a symmetry related molecule and with the nitrogen atom of one thiocyanate ligand of another molecular unit. These Hg⋯N spodium bonds enlarge the coordination environment of the metal cation in between a capped trigonal prism close to pentagonal bipyramid. In addition a 1D zig-zag-like polymeric chain is formed, which is further reinforced by bilateral C–H⋯O hydrogen bonds. These chains are interlinked through N–H⋯N hydrogen bonds and additionally glued by π⋯π interactions between the 2-Py rings. Thus, considering all the Hg⋯N spodium and N–H⋯N hydrogen bonds, a supramolecular 2D layer is formed with a binodal 3,4-connected hcb topology. The 2D layers are interlinked through a myriad of π⋯π interactions. According to the Hirshfeld surface analysis, the crystal packing of [Hg(HL)(SCN)2] is mainly characterized by intermolecular H⋯H, H⋯C, H⋯N and H⋯S contacts comprised from 15.9 to 22.3%, followed by less significant H⋯O, C⋯C, C⋯N, N⋯S and Hg⋯N contacts comprised from 2.8 to 6.3%. The intermolecular H⋯C, H⋯N, H⋯O, H⋯S and C⋯C contacts are highly favoured in the molecular surface of [Hg(HL)(SCN)2], while the N⋯S contacts are less favoured, and remaining contacts are significantly impoverished. Finally, density functional theory (DFT) calculations at the PBE0/def2-TZVP level of theory have been used to evaluate and characterize the Hg⋯N spodium bonds, including molecular electrostatic potential (MEP), quantum theory of atoms in molecules (QTAIM) and noncovalent interaction plot (NCIPlot) computational tools. © 2021 Elsevier B.V. | en |
dc.description.sponsorship | This work has been partially supported by the Fundação para a Ciência e a Tecnologia ( FCT ) 2020–2023 multiannual funding to Centro de Quimica Estrutural (project UIDB/00100/2020). AVG acknowledges the FCT and Instituto Superior Técnico (DL 57/2016 and L 57/2017 Program, Contract no: IST-ID/110/2018). This research was partially funded by MICIU/AEI, grant number CTQ2017-85821-R, FEDER funds. | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.publisher | Elsevier B.V. | en |
dc.rights | info:eu-repo/semantics/openAccess | en |
dc.source | Inorg. Chim. Acta | 2 |
dc.source | Inorganica Chimica Acta | en |
dc.subject | CRYSTAL STRUCTURE | en |
dc.subject | DFT | en |
dc.subject | MERCURY | en |
dc.subject | SPODIUM BOND | en |
dc.subject | X-RAY CRYSTALLOGRAPHY | en |
dc.subject | AMIDES | en |
dc.subject | ATOMS | en |
dc.subject | COMPLEXATION | en |
dc.subject | COMPUTATION THEORY | en |
dc.subject | D REGION | en |
dc.subject | DENSITY FUNCTIONAL THEORY | en |
dc.subject | HYDROGEN BONDS | en |
dc.subject | LIGANDS | en |
dc.subject | MOLECULES | en |
dc.subject | POSITIVE IONS | en |
dc.subject | QUANTUM THEORY | en |
dc.subject | SUPRAMOLECULAR CHEMISTRY | en |
dc.subject | SURFACE ANALYSIS | en |
dc.subject | CARBONYL OXYGEN ATOMS | en |
dc.subject | COORDINATION COMPOUNDS | en |
dc.subject | COORDINATION ENVIRONMENT | en |
dc.subject | MOLECULAR ELECTROSTATIC POTENTIALS | en |
dc.subject | NON-COVALENT INTERACTION | en |
dc.subject | QUANTUM THEORY OF ATOMS IN MOLECULES | en |
dc.subject | SUPRAMOLECULAR AGGREGATION | en |
dc.subject | TRIGONAL BIPYRAMIDAL | en |
dc.subject | MERCURY COMPOUNDS | en |
dc.title | Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/article | en |
dc.type | info:eu-repo/semantics/publishedVersion | en |
dc.identifier.doi | 10.1016/j.ica.2021.120279 | - |
dc.identifier.scopus | 85101401351 | - |
local.contributor.employee | Mahmoudi, G., Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55181-83111, Maragheh, Iran | |
local.contributor.employee | Zangrando, E., Department of Chemical and Pharmaceutical Sciences, University of Trieste, Via L. Giorgieri 1, Trieste, 34127, Italy | |
local.contributor.employee | Miroslaw, B., Department of Crystallography, Faculty of Chemistry, Maria Curie-Sklodowska University, Pl. Marii Curie-Sklodowskiej 3, Lublin, 20-031, Poland | |
local.contributor.employee | Gurbanov, A.V., Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, Lisboa, 1049-001, Portugal, Department of Chemistry, Baku State University, Z. Khalilov str. 23, Baku, AZ 1148, Azerbaijan | |
local.contributor.employee | Babashkina, M.G., Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place L. Pasteur 1, Louvain-la-Neuve, 1348, Belgium | |
local.contributor.employee | Frontera, A., Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, Palma de Mallorca, Baleares 07122, Spain | |
local.contributor.employee | Safin, D.A., University of Tyumen, Volodarskogo Str. 6, Tyumen, 625003, Russian Federation, Kurgan State University, Sovetskaya Str. 63/4, 640020, Russian Federation, Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Eltsin, Mira Str. 19, Ekaterinburg, 620002, Russian Federation | |
local.volume | 519 | - |
dc.identifier.wos | 000641451100010 | - |
local.contributor.department | Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55181-83111, Maragheh, Iran | |
local.contributor.department | Department of Chemical and Pharmaceutical Sciences, University of Trieste, Via L. Giorgieri 1, Trieste, 34127, Italy | |
local.contributor.department | Department of Crystallography, Faculty of Chemistry, Maria Curie-Sklodowska University, Pl. Marii Curie-Sklodowskiej 3, Lublin, 20-031, Poland | |
local.contributor.department | Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, Lisboa, 1049-001, Portugal | |
local.contributor.department | Department of Chemistry, Baku State University, Z. Khalilov str. 23, Baku, AZ 1148, Azerbaijan | |
local.contributor.department | Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place L. Pasteur 1, Louvain-la-Neuve, 1348, Belgium | |
local.contributor.department | Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, Palma de Mallorca, Baleares 07122, Spain | |
local.contributor.department | University of Tyumen, Volodarskogo Str. 6, Tyumen, 625003, Russian Federation | |
local.contributor.department | Kurgan State University, Sovetskaya Str. 63/4, 640020, Russian Federation | |
local.contributor.department | Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Eltsin, Mira Str. 19, Ekaterinburg, 620002, Russian Federation | |
local.identifier.pure | 21030918 | - |
local.identifier.pure | 7ffdc22d-a32a-483d-9327-ee2eb75c586c | uuid |
local.description.order | 120279 | - |
local.identifier.eid | 2-s2.0-85101401351 | - |
local.identifier.wos | WOS:000641451100010 | - |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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