H(N3)dap (Hdap = 2,6-Diaminopurine) Recognition by Cu2(EGTA): Structure, Physical Properties, and Density Functional Theory Calculations of [Cu4(μ-EGTA)2(μ-H(N3)dap)2(H2O)2]·7H2O
dc.contributor.author | Mousavi, Homa | |
dc.contributor.author | García-Rubiño, María Eugenia | |
dc.contributor.author | Choquesillo-Lazarte, Duane | |
dc.contributor.author | Castiñeiras, Alfonso | |
dc.contributor.author | Lezama Diago, Luis María | |
dc.contributor.author | Frontera, Antonio | |
dc.contributor.author | Niclós-Gutiérrez, Juan | |
dc.date.accessioned | 2023-09-26T17:49:46Z | |
dc.date.available | 2023-09-26T17:49:46Z | |
dc.date.issued | 2023-08-26 | |
dc.identifier.citation | Molecules 28(17) : (2023) // Article ID 6263 | es_ES |
dc.identifier.issn | 1420-3049 | |
dc.identifier.uri | http://hdl.handle.net/10810/62686 | |
dc.description.abstract | Reactions in water between the Cu2(µ-EGTA) chelate (EGTA = ethylene-bis(oxyethyleneimino)tetraacetate(4-) ion) and Hdap in molar ratios 1:1 and 1:2 yield only blue crystals of the ternary compound [Cu4(μ-EGTA)2(μ-H(N3)dap)2(H2O)2]·7H2O (1), which has been studied via single-crystal X-ray diffraction and various physical methods (thermal stability, spectral and magnetic properties), as well as DFT theoretical calculations. In the crystal, uncoordinated water is disordered. The tetranuclear complex molecule also has some irrelevant disorder in an EGTA-ethylene moiety. In the complex molecule, both bridging organic molecules act as binucleating ligands. There are two distorted five- and two six-coordinated Cu(II) centers. Each half of EGTA acts as a tripodal tetradentate Cu(II) chelator, with a mer-NO2 + O(ether, distal) conformation. Hdap exhibits the tautomer H(N3)dap, with the dissociable H-atom on its less basic N-heterocyclic atom. These features favor the efficient cooperation between Cu-N7 or Cu-N9 bonds with appropriate O-EGTA atoms, as N6-H···O or N3-H···O interligand interactions, respectively. The bridging role of both organics determines the tetranuclear dimensionality of the complex. In this crystal, such molecules associate in zig-zag chains built by alternating π–π interactions between the five- or six-atom rings of Hdap ligands of adjacent molecules. DFT theoretical calculations (using two different theoretical models and characterized by the quantum theory of “atoms in molecules”) reveal the importance of these π–π interactions between Hdap ligands, as well as those corresponding to the referred hydrogen bonds in the contributed tetranuclear molecule. | es_ES |
dc.description.sponsorship | This research was funded by MICIU/AEI of Spain project PID2020-115637GB-I00 FEDER, MICINN of Spain project PGC2018-102047-B-I00, Project B-FQM-478-UGR20 (FEDER-Universidad de Granada, Spain). Funds and instrumental support of research group FQM-283 (Junta de Andalucía, Spain) are also acknowledged. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PGC2018-102047-B-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIU/PID2020-115637GB-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.subject | diaminopurine | es_ES |
dc.subject | molecular recognition | es_ES |
dc.subject | DFT calculations | es_ES |
dc.subject | Cu complexes | es_ES |
dc.title | H(N3)dap (Hdap = 2,6-Diaminopurine) Recognition by Cu2(EGTA): Structure, Physical Properties, and Density Functional Theory Calculations of [Cu4(μ-EGTA)2(μ-H(N3)dap)2(H2O)2]·7H2O | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.date.updated | 2023-09-08T12:44:53Z | |
dc.rights.holder | © 2023 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 (https://creativecommons.org/licenses/by/4.0/). | es_ES |
dc.relation.publisherversion | https://www.mdpi.com/1420-3049/28/17/6263 | es_ES |
dc.identifier.doi | 10.3390/molecules28176263 | |
dc.departamentoes | Química Orgánica e Inorgánica | |
dc.departamentoeu | Kimika Organikoa eta Ez-Organikoa |
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Except where otherwise noted, this item's license is described as © 2023 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 (https://creativecommons.org/licenses/by/4.0/).