Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks

Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks Научная публикация

Журнал

Journal of Molecular Structure
ISSN: 0022-2860 , E-ISSN: 1872-8014

Вых. Данные

Год: 2020, Том: 1216, Номер статьи : 128341, Страниц : 12 DOI: 10.1016/j.molstruc.2020.128341

Ключевые слова

Bimetallic complexesPalladium (II) complexesCopper (II) complexesCrystal structureDFT calculationsIR spectra

Авторы

Vikulova Evgeniia S. ¹ , Nikolaeva Nataliya S. ¹ , Krasnov Pavel O. ^2,3 , Sukhikh Alexander A. ¹ , Smolentsev Anton I. ¹ , Kovaleva Evgenia A. ² , Morozova Natalya B. ¹ , Basova Tamara V. ¹

Организации

1	Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, 630090, Russia
2	Siberian Federal University, Krasnoyarsk, 660041, Russia
3	Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, 660049, Russia

In this work, the first binuclear molecular noble metal-contained complex from the Schiff base (SB) and β-diketonate building blocks, viz. [Pd(acacen)Cu(hfac)2], has been synthesized and investigated in comparison with the homometallic binuclear analog [Cu(acacen)Cu(hfac)2]. The detailed comparative characterization of the structure of these new compounds as well as their molecular SB components [M(acacen)] was performed using crystallography, vibrational spectroscopy and DFT calculations. Experimental IR bands have been assigned based on DFT calculations. The Hirshfeld surface analysis was used as a tool for the better insight into intermolecular contacts. It was shown that despite both bimetallic complexes had similar molecular structure and packing style, the nature of the closest intermolecular contacts in [M(acacen)Cu(hfac)2] differed considerably. A topological analysis of the electron density distribution in [M(acacen)] and [M(acacen)Cu(hfac)2] complexes was carried out and the most probable paths of bond cleavage during decomposition of the compounds were revealed. The binding energies of the molecular components in binuclear complexes were also calculated.

Vikulova E.S. , Nikolaeva N.S. , Krasnov P.O. , Sukhikh A.A. , Smolentsev A.I. , Kovaleva E.A. , Morozova N.B. , Basova T.V.
Synthesis, structural, vibrational and DFT investigation of new binuclear molecular Pd–Cu and Cu–Cu complexes formed by Schiff base and hexafluoroacetylacetonate building blocks
Journal of Molecular Structure. 2020. V.1216. 128341 :1-12. DOI: 10.1016/j.molstruc.2020.128341 WOS Scopus OpenAlex

Web of science:	WOS:000548598300018
Scopus:	2-s2.0-85084039715
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