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Ukraine","doi-asserted-by":"publisher","award":["IST-ID\/117\/2018"],"award-info":[{"award-number":["IST-ID\/117\/2018"]}],"id":[{"id":"10.13039\/501100007684","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007684","name":"Ministry of Education and Science of Ukraine","doi-asserted-by":"publisher","award":["22BP037-13"],"award-info":[{"award-number":["22BP037-13"]}],"id":[{"id":"10.13039\/501100007684","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Three novel heterometallic Ni\/Cd coordination compounds [Ni(en)3][CdCl4]\u22193dmso (1), [Ni(en)2(dmf)2][CdBr4] (2), and [Ni(en)3]2[CdI4](I)2 (3) have been synthesized through the self-assembly process in a one-pot reaction of cadmium oxide, nickel salt (or nickel powder), NH4X (X = Cl, Br, I), and ethylenediamine in non-aqueous solvents dmso (for 1) or dmf (for 2 and 3). Formation of the one- (1) or three-dimensional (2 and 3) hydrogen-bonded frameworks has been observed depending on the nature of the [CdX4]2\u2212 counter-anion, as well as on the nature of the solvent. The electronic structures of [Ni(en)3]2+ and [Ni(en)2(dmf)2]2+ cations were studied at the DFT and CASSCF levels, including the ab initio ligand field theory (AILFT) calculations. The non-covalent intermolecular contacts between the cationic nickel and anionic cadmium blocks in the solid state were investigated by the QTAIM analysis. The mechanism of ligand substitution at the nickel center in [Ni(en)2(dmf)2]2+ was theoretically investigated at the \u03c9B97X-D4\/ma-def2-TZVP\/\/DLPNO-CCSD(T)\/ma-def2-TZVPP level. The results demonstrate that thermodynamic factors are structure-determining ones due to low energy barriers of the rotation of dmf ligands in [Ni(en)2(dmf)2]2+ (below 3 kcal mol\u22121) and the reversible transformation of [Ni(en)2(dmf)2]2+ into [Ni(en)3]2+ (below 20 kcal mol\u22121).<\/jats:p>","DOI":"10.3390\/molecules28227652","type":"journal-article","created":{"date-parts":[[2023,11,20]],"date-time":"2023-11-20T01:54:12Z","timestamp":1700445252000},"page":"7652","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Halogen-Dependent Diversity and Weak Interactions in the Heterometallic Ni\/Cd Complex Solids: Structural and Theoretical Investigation"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0114-6525","authenticated-orcid":false,"given":"Oksana V.","family":"Nesterova","sequence":"first","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisbon, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8594-2643","authenticated-orcid":false,"given":"Svitlana R.","family":"Petrusenko","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Taras Shevchenko National University of Kyiv, 64\/13 Volodymyrska Str., 01601 Kyiv, Ukraine"},{"name":"Department of Inorganic Chemistry and Technology, Jo\u017eef Stefan Institute, Jamova 39, SI-1000 Ljubljana, Slovenia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1515-6636","authenticated-orcid":false,"given":"Brian W.","family":"Skelton","sequence":"additional","affiliation":[{"name":"School of Molecular Sciences, M310, University of Western Australia, 35 Stirling Hwy, Perth, WA 6009, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1095-6888","authenticated-orcid":false,"given":"Dmytro S.","family":"Nesterov","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Institute of Molecular Sciences, Instituto Superior T\u00e9cnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisbon, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2023,11,18]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1362","DOI":"10.1039\/C8CS00155C","article-title":"Multifunctional porous hydrogen-bonded organic framework materials","volume":"48","author":"Lin","year":"2019","journal-title":"Chem. Soc. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1021\/accountsmr.0c00019","article-title":"Hydrogen-Bonded Organic Frameworks: A Rising Class of Porous Molecular Materials","volume":"1","author":"Li","year":"2020","journal-title":"Acc. Mat. Res."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1038\/s41570-019-0153-8","article-title":"Supramolecular polymerization through kinetic pathway control and living chain growth","volume":"4","author":"Wehner","year":"2020","journal-title":"Nat. Rev. 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