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

被引：21

作者：

Olshin, Pavel K. ^{[1
]}

Myasnikova, Olesya S. ^{[1
]}

Kashina, Maria V. ^{[1
]}

Gorbunov, Artem O. ^{[1
]}

Bogachev, Nikita A. ^{[1
]}

Kompanets, Viktor O. ^{[2
]}

Chekalin, Sergey V. ^{[2
]}

Pulkin, Sergey A. ^{[1
]}

Kochemirovsky, Vladimir A. ^{[1
]}

Skripkin, Mikhail Yu. ^{[1
]}

Mereshchenko, Andrey S. ^{[1
]}

机构：

[1] St Petersburg State Univ, 7-9 Univ Skaya Nab, St Petersburg 199034, Russia

[2] Russian Acad Sci, Inst Spect, 5 Fizicheskaya Str, Moscow 142190, Russia

来源：

CHEMICAL PHYSICS | 2018年 / 503卷

关键词：

Copper(II); Halide complexes; Chlorocomplexes; Bromocomplexes; Chloride; Bromide; Stability constants; X-RAY-ABSORPTION; DENSITY-FUNCTIONAL THEORY; DIMETHYL-SULFOXIDE; AQUEOUS-SOLUTION; AB-INITIO; SOLVATION; METHANOL; CU(II); N; N-DIMETHYLFORMAMIDE; COORDINATION;

D O I：

10.1016/j.chemphys.2018.01.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 beta(1) = 8.5, log beta(2) = 15.6, log beta(3) = 22.5, log beta(4) = 25.7 for [CuCln](2-n) and log beta(1) = 17.0, log beta(2) = 24.6, log beta(3) = 28.1, log beta(4) = 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. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：14 / 19

页数：6

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