Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на этот ресурс:
http://elar.urfu.ru/handle/10995/102930
Название: | Supramolecular structures of NiIIand CuIIwith the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions |
Авторы: | Shiryaev, A. A. Burkhanova, T. M. Mitoraj, M. P. Kukulka, M. Sagan, F. Mahmoudi, G. Babashkina, M. G. Bolte, M. Safin, D. A. |
Дата публикации: | 2021 |
Издатель: | International Union of Crystallography |
Библиографическое описание: | 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. |
Аннотация: | 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. |
Ключевые слова: | 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://elar.urfu.ru/handle/10995/102930 |
Условия доступа: | info:eu-repo/semantics/openAccess |
Идентификатор SCOPUS: | 85105245054 |
Идентификатор WOS: | 000646827800005 |
Идентификатор PURE: | 21863175 27449932-4353-4071-b500-6ccd7b7d96aa |
ISSN: | 20522525 |
DOI: | 10.1107/S2052252521000610 |
Сведения о поддержке: | MPM acknowledges the financial support of the Polish National Science Center within the Sonata Bis Project 2017/ 26/E/ST4/00104. |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Файлы этого ресурса:
Файл | Описание | Размер | Формат | |
---|---|---|---|---|
2-s2.0-85105245054.pdf | 1,3 MB | Adobe PDF | Просмотреть/Открыть |
Все ресурсы в архиве электронных ресурсов защищены авторским правом, все права сохранены.