{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T09:59:29Z","timestamp":1762077569087,"version":"build-2065373602"},"reference-count":82,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2022,11,25]],"date-time":"2022-11-25T00:00:00Z","timestamp":1669334400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","doi-asserted-by":"publisher","award":["UIDB\/00100\/2020","UIDP\/00100\/2020","LA\/P\/0056\/2020","IST-ID\/086\/2018","IST-ID\/117\/2018","22BP037-13","P1\u20130045"],"award-info":[{"award-number":["UIDB\/00100\/2020","UIDP\/00100\/2020","LA\/P\/0056\/2020","IST-ID\/086\/2018","IST-ID\/117\/2018","22BP037-13","P1\u20130045"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007684","name":"Ministry of Education and Science of Ukraine","doi-asserted-by":"publisher","award":["UIDB\/00100\/2020","UIDP\/00100\/2020","LA\/P\/0056\/2020","IST-ID\/086\/2018","IST-ID\/117\/2018","22BP037-13","P1\u20130045"],"award-info":[{"award-number":["UIDB\/00100\/2020","UIDP\/00100\/2020","LA\/P\/0056\/2020","IST-ID\/086\/2018","IST-ID\/117\/2018","22BP037-13","P1\u20130045"]}],"id":[{"id":"10.13039\/501100007684","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004329","name":"Slovenian Research Agency","doi-asserted-by":"publisher","award":["UIDB\/00100\/2020","UIDP\/00100\/2020","LA\/P\/0056\/2020","IST-ID\/086\/2018","IST-ID\/117\/2018","22BP037-13","P1\u20130045"],"award-info":[{"award-number":["UIDB\/00100\/2020","UIDP\/00100\/2020","LA\/P\/0056\/2020","IST-ID\/086\/2018","IST-ID\/117\/2018","22BP037-13","P1\u20130045"]}],"id":[{"id":"10.13039\/501100004329","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The four new complexes, [Cu(HL1)(L2)Cl] (1), [Cu(HL1)(L1)]\u2219Cl\u22192H2O (2), [Co(L1)2]\u2219Cl (3) and [Cd(HL1)I2]\u2219dmso (4), have been prepared by one-pot reactions of the respective chloride or iodide metal salt with a non-aqueous solution of the polydentate Schiff base, HL1, resulted from in situ condensation of benzhydrazide and 2-pyridinecarboxaldehyde, while a ligand HL2, in case of 1, has been formed due to the oxidation of 2-pyridinecarboxaldehyde under reaction conditions. The crystallographic analysis revealed that the molecular building units in 1\u20134 are linked together into complex structures by hydrogen bonding, resulting in 1D, 2D and 3D supramolecular architectures for 1, 2 and 4, respectively, and the supramolecular trimer for 3. The electronic structures of 1\u20134 were investigated by the DFT theoretical calculations. The non-covalent interactions in the crystal structures of 1\u20134 were studied by means of the Hirshfeld surface analysis and the QTAIM theory with a special focus on the C\u2013H\u22efCl bonding. From the DFT\/DLPNO-CCSD(T) calculations, using a series of charged model {R3C\u2013H}0\u22efCl\u2212 assemblies, we propose linear regressions for assessment of the interaction enthalpy (\u0394H, kcal mol\u22121) and the binding energy (BE, kcal mol\u22121) between {R3C\u2013H}0 and Cl\u2212 sites starting from the electron density at the bond critical point (\u03c1(rBCP), a.u.): \u0394H = \u2212678 \u00d7 \u03c1(r) + 3 and BE = \u2212726 \u00d7 \u03c1(r) + 4. It was also has been found that compounds 1, 3 and 4 during in vitro screening showed an antibacterial activity toward the nine bacteria species, comprising both Gram-positive and Gram-negative, with MIC values ranging from 156.2 to 625 mg\/L. The best results have been obtained against Acinetobacter baumannii M\u03b2L.<\/jats:p>","DOI":"10.3390\/molecules27238233","type":"journal-article","created":{"date-parts":[[2022,11,28]],"date-time":"2022-11-28T06:04:36Z","timestamp":1669615476000},"page":"8233","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Supramolecular Diversity, Theoretical Investigation and Antibacterial Activity of Cu, Co and Cd Complexes Based on the Tridentate N,N,O-Schiff Base Ligand Formed In Situ"],"prefix":"10.3390","volume":"27","author":[{"given":"Elena A.","family":"Buvaylo","sequence":"first","affiliation":[{"name":"Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska 64\/13, 01601 Kyiv, Ukraine"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0114-6525","authenticated-orcid":false,"given":"Oksana V.","family":"Nesterova","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"}]},{"given":"Evgeny A.","family":"Goreshnik","sequence":"additional","affiliation":[{"name":"Department of Inorganic Chemistry and Technology, Jo\u017eef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia"}]},{"given":"Hanna V.","family":"Vyshniakova","sequence":"additional","affiliation":[{"name":"L.V. Gromashevsky Institute of Epidemiology and Infectious Diseases NAMS of Ukraine, M. Amosova 5, 03038 Kyiv, Ukraine"}]},{"given":"Svitlana R.","family":"Petrusenko","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska 64\/13, 01601 Kyiv, Ukraine"}]},{"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":[[2022,11,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1420","DOI":"10.1016\/j.ccr.2007.09.005","article-title":"Catalytic activities of Schiff base transition metal complexes","volume":"252","author":"Gupta","year":"2008","journal-title":"Coord. Chem. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1016\/j.ccr.2019.03.010","article-title":"Recent developments in penta-, hexa- and heptadentate Schiff base ligands and their metal complexes","volume":"389","author":"Liu","year":"2019","journal-title":"Coord. Chem. 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