Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102930
Title: Supramolecular structures of NiIIand CuIIwith the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions
Authors: Shiryaev, A. A.
Burkhanova, T. M.
Mitoraj, M. P.
Kukulka, M.
Sagan, F.
Mahmoudi, G.
Babashkina, M. G.
Bolte, M.
Safin, D. A.
Issue Date: 2021
Publisher: International Union of Crystallography
Citation: Supramolecular structures of NiIIand CuIIwith the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions / A. A. Shiryaev, T. M. Burkhanova, M. P. Mitoraj, et al. — DOI 10.1107/S2052252521000610 // IUCrJ. — 2021. — Vol. 8. — P. 351-361.
Abstract: This work reports on synthesis and extensive experimental and theoretical investigations on photophysical, structural and thermal properties of the NiII and CuII discrete mononuclear homoleptic complexes [Ni(L I,II)2] and [Cu(L I,II)2] fabricated from the Schiff base dyes o-HOC6H4-CH=N-cyclo-C6H11 (HL I) and o-HOC10H6-CH=N-cyclo-C6H11 (HL 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 (∼2.8-3.1-14;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 CH2Cl2, 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. © 2021.
Keywords: DISCRETE MONONUCLEAR HOMOLEPTIC COMPLEXES
HIRSHFELD SURFACE ANALYSIS
LUMINESCENCE
N-SALICYL-IDENE ANILINE DERIVATIVES
NON-COVALENT INTERACTIONS NARODOWE CENTRUM NAUKI
PREAGOSTIC INTERACTIONS
SCHIFF BASES
UV-VIS SPECTROSCOPY
URI: http://hdl.handle.net/10995/102930
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85105245054
PURE ID: 21863175
27449932-4353-4071-b500-6ccd7b7d96aa
ISSN: 20522525
DOI: 10.1107/S2052252521000610
metadata.dc.description.sponsorship: MPM acknowledges the financial support of the Polish National Science Center within the Sonata Bis Project 2017/ 26/E/ST4/00104.
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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