title: A combined experimental and computational study on supramolecular assemblies in hetero-tetranuclear nickel(ii)-cadmium(ii) complexes with N2O4-donor compartmental Schiff bases.
abstract: Two new hetero-tetranuclear nickel(ii)/cadmium(ii) complexes, a cubane [(CH3CO2)2Ni2(L1)2Cd2(NCS)2] (1) and a linear tetramer [(DMSO)2NiL2Cd(NCS)(μ1,3-SCN)Ni(DMSO)L2Cd(NCS)2] (2) {where H2L1= N,N'-bis(3-methoxysalicylidene)propane-1,3-diamine and H2L2= N,N'-bis(3-ethoxysalicylidene)propane-1,3-diamine are potential octadentate compartmental Schiff bases}, were synthesized and characterized. The structures of both complexes were confirmed by single crystal X-ray diffraction studies. Complex 1 contained a Ni2Cd2O4cubane core, whereas complex 2 featured an end-to-end thiocyanate-bridged tetranuclear moiety. Furthermore, complex 1 showed C-HH-C interactions, whereas a unique Sπ interaction was observed in complex 2. Theoretical studies were performed using several computational tools such as NBO and AIM analyses. Both complexes showed photoluminescence in DMSO medium at room temperature upon irradiation with ultraviolet light. The lifetimes of the excited states were ∼27 ns.
authors.affiliation: Department of Chemistry, Inorganic Section, Jadavpur University, Kolkata - 700032, India. shouvik.chem@gmail.com.
authors.forename: Sourav
authors.initials: S
authors.lastname: Roy
authors.affiliation: Department of Chemistry, Inorganic Section, Jadavpur University, Kolkata - 700032, India. shouvik.chem@gmail.com.
authors.forename: Anik
authors.initials: A
authors.lastname: Bhattacharyya
authors.affiliation: Department of Chemistry, Inorganic Section, Jadavpur University, Kolkata - 700032, India. shouvik.chem@gmail.com.
authors.forename: Sourav
authors.initials: S
authors.lastname: Purkait
authors.affiliation: Departamento de Química, Universitat de les Illes Balears, Crta. deValldemossa km 7.5, 07122 Palma, Baleares, Spain. toni.frontera@uib.es.
authors.forename: Antonio
authors.initials: A
authors.lastname: Bauzá
authors.affiliation: Departamento de Química, Universitat de les Illes Balears, Crta. deValldemossa km 7.5, 07122 Palma, Baleares, Spain. toni.frontera@uib.es.
authors.forename: Antonio
authors.identifier: http://orcid.org/0000-0001-7840-2139
authors.initials: A
authors.lastname: Frontera
authors.affiliation: Department of Chemistry, Inorganic Section, Jadavpur University, Kolkata - 700032, India. shouvik.chem@gmail.com.
authors.forename: Shouvik
authors.initials: S
authors.lastname: Chattopadhyay