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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. / Olshin, Pavel K.; Myasnikova, Olesya S.; Kashina, Maria V.; Gorbunov, Artem O.; Bogachev, Nikita A.; Kompanets, Viktor O.; Chekalin, Sergey V.; Pulkin, Sergey A.; Kochemirovsky, Vladimir A.; Skripkin, Mikhail Yu; Mereshchenko, Andrey S.

In: Chemical Physics, Vol. 503, 16.03.2018, p. 14-19.

Research output: Contribution to journal › Article › peer-review

Harvard

Olshin, PK, Myasnikova, OS, Kashina, MV, Gorbunov, AO, Bogachev, NA, Kompanets, VO, Chekalin, SV, Pulkin, SA, Kochemirovsky, VA, Skripkin, MY & Mereshchenko, AS 2018, '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', Chemical Physics, vol. 503, pp. 14-19. https://doi.org/10.1016/j.chemphys.2018.01.020

APA

Olshin, P. K., Myasnikova, O. S., Kashina, M. V., Gorbunov, A. O., Bogachev, N. A., Kompanets, V. O., Chekalin, S. V., Pulkin, S. A., Kochemirovsky, V. A., Skripkin, M. Y., & Mereshchenko, A. S. (2018). 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. Chemical Physics, 503, 14-19. https://doi.org/10.1016/j.chemphys.2018.01.020

Vancouver

Olshin PK, Myasnikova OS, Kashina MV, Gorbunov AO, Bogachev NA, Kompanets VO et al. 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. Chemical Physics. 2018 Mar 16;503:14-19. https://doi.org/10.1016/j.chemphys.2018.01.020

Author

Olshin, Pavel K. ; Myasnikova, Olesya S. ; Kashina, Maria V. ; Gorbunov, Artem O. ; Bogachev, Nikita A. ; Kompanets, Viktor O. ; Chekalin, Sergey V. ; Pulkin, Sergey A. ; Kochemirovsky, Vladimir A. ; Skripkin, Mikhail Yu ; Mereshchenko, Andrey S. / 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. In: Chemical Physics. 2018 ; Vol. 503. pp. 14-19.

BibTeX

@article{b7da847b7c894f8e97730230ff8adb90,
title = "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",
abstract = "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.",
keywords = "Bromide, Bromocomplexes, Chloride, Chlorocomplexes, Copper(II), Halide complexes, Stability constants",
author = "Olshin, {Pavel K.} and Myasnikova, {Olesya S.} and Kashina, {Maria V.} and Gorbunov, {Artem O.} and Bogachev, {Nikita A.} and Kompanets, {Viktor O.} and Chekalin, {Sergey V.} and Pulkin, {Sergey A.} and Kochemirovsky, {Vladimir A.} and Skripkin, {Mikhail Yu} and Mereshchenko, {Andrey S.}",
note = "Funding Information: Authors acknowledge Saint-Petersburg State University for the financial support. Optical measurements were performed at the Center for Optical and Laser Materials Research of the Saint-Petersburg State University. Calculations were carried out at the Saint-Petersburg State University Computer Center. This work was supported by the RFBR awards ( 15-03-05139 , and 16-33-00646 ). Authors acknowledge Jplus Consulting for the discount on the Reactlab Equilibria software. Publisher Copyright: {\textcopyright} 2018 Elsevier B.V. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",
year = "2018",
month = mar,
day = "16",
doi = "10.1016/j.chemphys.2018.01.020",
language = "English",
volume = "503",
pages = "14--19",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - 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

AU - Olshin, Pavel K.

AU - Myasnikova, Olesya S.

AU - Kashina, Maria V.

AU - Gorbunov, Artem O.

AU - Bogachev, Nikita A.

AU - Kompanets, Viktor O.

AU - Chekalin, Sergey V.

AU - Pulkin, Sergey A.

AU - Kochemirovsky, Vladimir A.

AU - Skripkin, Mikhail Yu

AU - Mereshchenko, Andrey S.

N1 - Funding Information: Authors acknowledge Saint-Petersburg State University for the financial support. Optical measurements were performed at the Center for Optical and Laser Materials Research of the Saint-Petersburg State University. Calculations were carried out at the Saint-Petersburg State University Computer Center. This work was supported by the RFBR awards ( 15-03-05139 , and 16-33-00646 ). Authors acknowledge Jplus Consulting for the discount on the Reactlab Equilibria software. Publisher Copyright: © 2018 Elsevier B.V. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

PY - 2018/3/16

Y1 - 2018/3/16

N2 - 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.

AB - 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.

KW - Bromide

KW - Bromocomplexes

KW - Chloride

KW - Chlorocomplexes

KW - Copper(II)

KW - Halide complexes

KW - Stability constants

UR - http://www.scopus.com/inward/record.url?scp=85041643688&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/electronic-spectra-structures-individual-copperii-chloride-bromide-complexes-acetonitrile-according

U2 - 10.1016/j.chemphys.2018.01.020

DO - 10.1016/j.chemphys.2018.01.020

M3 - Article

AN - SCOPUS:85041643688

VL - 503

SP - 14

EP - 19

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

ER -

ID: 17652991