The electronic spectra and the structures of the individual copper(II) chloride and bromide complexes in acetonitrile according to steady-state absorption spectroscopy and DFT/TD-DFT calculations

Результат исследований: Научные публикации в периодических изданияхстатья

8 Цитирования (Scopus)

Аннотация

The results of spectrophotometric study and quantum chemical calculations for copper(II) chloro- and bromocomplexes in acetonitrile are reported. Electronic spectra of the individual copper(II) halide complexes were obtained in a wide spectral range 200–2200 nm. Stability constants of the individual copper(II) halide complexes in acetonitrile were calculated: log β1 = 8.5, log β2 = 15.6, log β3 = 22.5, log β4 = 25.7 for [CuCln]2−n and log β1 = 17.0, log β2 = 24.6, log β3 = 28.1, log β4 = 30.4 for [CuBrn]2−n. Structures of the studied complexes were optimized and electronic spectra were simulated using DFT and TD-DFT methodologies, respectively. According to the calculations, the more is the number of halide ligands the less is coordination number of copper ion.

Язык оригиналаанглийский
Страницы (с-по)14-19
Число страниц6
ЖурналChemical Physics
Том503
DOI
СостояниеОпубликовано - 16 мар 2018

Предметные области Scopus

  • Физика и астрономия (все)
  • Физическая и теоретическая химия

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