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

Описание

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1016/j.molstruc.2020.128341

Ключевые слова: Bimetallic complexes, Copper (II) complexes, Crystal structure, DFT calculations, IR spectra, Palladium (II) complexes

Аннотация: 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 structurПоказать полностьюe 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. © 2020 Elsevier B.V.

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Издание

Журнал: Journal of Molecular Structure

Выпуск журнала: Vol. 1216

Номера страниц: 128341

ISSN журнала: 00222860

Издатель: Elsevier B.V.

Персоны

  • Vikulova Evgeniia S. (Nikolaev Inst Inorgan Chem SB RAS, Novosibirsk 630090, Russia)
  • Nikolaeva Nataliya S. (Nikolaev Inst Inorgan Chem SB RAS, Novosibirsk 630090, Russia)
  • Krasnov Pavel O. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660049, Russia)
  • Sukhikh Alexander A. (Nikolaev Inst Inorgan Chem SB RAS, Novosibirsk 630090, Russia)
  • Smolentsev Anton (Nikolaev Inst Inorgan Chem SB RAS, Novosibirsk 630090, Russia)
  • Kovaleva Evgenia A. (Siberian Fed Univ, Krasnoyarsk 660041, Russia)
  • Morozova Natalya B. (Nikolaev Inst Inorgan Chem SB RAS, Novosibirsk 630090, Russia)
  • Basova Tamara (Nikolaev Inst Inorgan Chem SB RAS, Novosibirsk 630090, Russia)

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