Tris(3,5-dimethylpyrazolyl)methane copper(I) complexes featuring one disubstituted cyanamide ligand

Результат исследований: Научные публикации в периодических изданияхстатья

3 Цитирования (Scopus)


The complexes [Cu{HC(3,5-Me 2pz) 3}(NCNR 2)][BF 4] (1–8; R 2 = Me 2 1, Et 2 2, C 5H 10 3, C 4H 8O 4, C 4H 8 5, C 3H 6C 6H 4 [NC 3H 6C 6H 4 is 1,2,3,4-dihydroisoquinoline-2-yl] 6, (CH 2Ph) 2 7, (Me)Ph 8) were prepared by the reaction of [Cu(NCMe) 4][BF 4] with HC(3,5-Me 2pz) 3 and NCNR 2 (CH 2Cl 2, 20–25 °C) and these species were characterized by C, H, N analyses, high resolution mass-spectrometry with electrospray ionization, 1H, 13C{ 1H} NMR and FTIR spectroscopic techniques, molar conductivity measurements, thermogravimetry/differential thermal analysis, and also by single-crystal X-ray diffraction for 3. The theoretical topological analysis of the electron density distribution (QTAIM method) together with the NBO analysis were applied to study the nature of Cu–N and Cu–C coordination bonds in [Cu{HC(3,5-Me 2pz) 3}(NCNMe 2)] +, [Cu{HC(3,5-Me 2pz) 3}(NCMe)] +, and [Cu{HC(3,5-Me 2pz) 3}(CNMe)] + model species. The nature of Cu–N coordination bonds in [Cu{HC(3,5-Me 2pz) 3}(NCNMe 2)] + and [Cu{HC(3,5-Me 2pz) 3}(NCMe)] + is very similar, whereas Cu–C contact in [Cu({HC(3,5-Me 2pz) 3}(CNMe)] + is relatively more covalent. The calculated vertical total energies for the Cu–N and Cu–C coordination bonds cleavage increase in the following row: [Cu{HC(3,5-Me 2pz) 3}(NCMe)] + (36 kcal/mol) < [Cu{HC(3,5-Me 2pz) 3}(NCNMe 2)] + (41 kcal/mol) < [Cu{HC(3,5-Me 2pz) 3}(CNMe)] + (47 kcal/mol), and these theoretical data are coherent with the experimental observations.

Язык оригиналаанглийский
Страницы (с-по)69-74
Число страниц6
ЖурналInorganica Chimica Acta
СостояниеОпубликовано - 1 янв 2019


Предметные области Scopus

  • Физическая и теоретическая химия
  • Неорганическая химия
  • Химия материалов