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This work reports on synthesis and extensive experimental and theoretical investigations on photophysical, structural and thermal properties of the Ni II and Cu II discrete mononuclear homoleptic complexes [Ni( L  I,II ) 2 ] and [Cu( L  I,II ) 2 ] fabricated from the Schiff base dyes o -HOC 6 H 4 -CH=N- cyclo -C 6 H 11 (H L  I ) and o -HOC 10 H 6 -CH=N- cyclo -C 6 H 11 (H L  II ), containing the sterically crowding cyclo-hexyl units. The six-membered metallocycles adopt a clearly defined envelope conformation in [Ni( L  II ) 2 ], while they are much more planar in the structures of [Ni( L  I ) 2 ] and [Cu( L  I,II ) 2 ]. It has been demonstrated by in-depth bonding analyses based on the ETS-NOCV and Interacting Quantum Atoms energy-decomposition schemes that application of the bulky substituents, containing several C-H groups, has led to the formation of a set of classical and unintuitive intra- and inter-molecular interactions. All together they are responsible for the high stability of [Ni( L  I,II ) 2 ] and [Cu( L  I,II ) 2 ]. More specifically, London dispersion dominated intramolecular C-H⋯O, C-H⋯N and C-H⋯H-C hydrogen bonds are recognized and, importantly, the attractive, chiefly the Coulomb driven, preagostic (not repulsive anagostic) C-H⋯Ni/Cu interactions have been discovered despite their relatively long distances (∼2.8-3.1 Å). All the complexes are further stabilized by the extremely efficient intermolecular C-H⋯π(benzene) and C-H⋯π(chelate) interactions, where both the charge-delocalization and London dispersion constituents appear to be crucial for the crystal packing of the obtained complexes. All the complexes were found to be photoluminescent in CH 2 Cl 2 , with [Cu( L  II ) 2 ] exhibiting the most pronounced emission - the time-dependent density-functional-theory computations revealed that it is mostly caused by metal-to-ligand charge-transfer transitions.

iucrj

Supramolecular structures of Ni<sup>II</sup> and Cu<sup>II</sup> with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions

Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions

Supramolecular structures of Ni^II and Cu^II with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions