UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling
Peroxo vanadium complexes represent synthetic structural and functional models for the peroxo form of the vanadium haloperoxidase enzymes and can exhibit insulin mimetic properties or antitumor activity. These complexes also represent intermediates in the catalytic cycle of the vanadium haloperoxida...
Main Authors: | , , , , , , , |
---|---|
Format: | Article in Journal/Newspaper |
Language: | English |
Published: |
2016
|
Subjects: | |
Online Access: | https://ibn.idsi.md/vizualizare_articol/80856 |
id |
ftinstdsiibn:oai:ibn.idsi.md:80856 |
---|---|
record_format |
openpolar |
spelling |
ftinstdsiibn:oai:ibn.idsi.md:80856 2024-09-30T14:40:58+00:00 UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling Reu, O.S. Noack, J. Girgsdies, F. Schlogl, R. Trunschke, A. Clochişner, S.I. Klokishner, S. Клокишнер, С.И. 2016 application/pdf https://ibn.idsi.md/vizualizare_articol/80856 en eng info:eu-repo/grantAgreement/EC/FP7/15934/EU/Materialele multifuncționale oxicalcogenice și metaloorganice cu proprietăți magnetice, absorptive și luminescente avansate: sintetizare, studiu experimental, modelare și aplicații/15.817.02.06F https://ibn.idsi.md/vizualizare_articol/80856 info:eu-repo/semantics/openAccess Materials Science and Condensed Matter Physics (Editia 8) info:eu-repo/semantics/article 2016 ftinstdsiibn 2024-09-16T18:09:59Z Peroxo vanadium complexes represent synthetic structural and functional models for the peroxo form of the vanadium haloperoxidase enzymes and can exhibit insulin mimetic properties or antitumor activity. These complexes also represent intermediates in the catalytic cycle of the vanadium haloperoxidase reactions and can be used as catalysts for oxygen transfer reactions. The aim of the present communication is modeling of the UV-Vis and IR spectra of the [VOO2Hheida]- complex dissolved in water and assignment of the observed bands. First the optimization of the structure of thenbsp; complex, calculation of its vibrational frequencies as well as of the transition energies and absorption profiles have been performed within the frames of DFT with the aid of the ORCA package [1]. Secondly, the absorption spectrum of the [VOO2Hheida]- complex was calculated in the approximation of ldquo;strong heat releaserdquo; [2], when the shape of an individual srarr;p transition is described by a Gaussian curve. In the latter case the parameters m ps, 2 p and 2 psd determining the maximum, width and oscillator strength of the absorption band on this transition were taken from DFT calculations as well. It was obtained that the absorption curves of the [VOO2Hheida]-nbsp; complex calculated within the ORCA packagenbsp; andnbsp; innbsp; thenbsp; approximation of nbsp; strong heat release coincide when in the former case the individual linewidths pnbsp; are taken broader than 1000 cm-1. It has been also revealed that the maxima of the absorption band in the violet and visible ranges correspond, respectively, to the electron transfer from the terminal oxygen and the peroxo group to the V ion.nbsp; For the [VOO2Hheida]- complex dissolved in water the IR spectrum in the range 400 -1100 cm-1 has been examined as well. The calculated positions, intensities and the grouping of vibrational frequencies in the NIR spectra are in satisfactory agreement with the observed ones. Article in Journal/Newspaper Orca Instrument Bibliometric National (IBN - Information Society Development Institute) |
institution |
Open Polar |
collection |
Instrument Bibliometric National (IBN - Information Society Development Institute) |
op_collection_id |
ftinstdsiibn |
language |
English |
description |
Peroxo vanadium complexes represent synthetic structural and functional models for the peroxo form of the vanadium haloperoxidase enzymes and can exhibit insulin mimetic properties or antitumor activity. These complexes also represent intermediates in the catalytic cycle of the vanadium haloperoxidase reactions and can be used as catalysts for oxygen transfer reactions. The aim of the present communication is modeling of the UV-Vis and IR spectra of the [VOO2Hheida]- complex dissolved in water and assignment of the observed bands. First the optimization of the structure of thenbsp; complex, calculation of its vibrational frequencies as well as of the transition energies and absorption profiles have been performed within the frames of DFT with the aid of the ORCA package [1]. Secondly, the absorption spectrum of the [VOO2Hheida]- complex was calculated in the approximation of ldquo;strong heat releaserdquo; [2], when the shape of an individual srarr;p transition is described by a Gaussian curve. In the latter case the parameters m ps, 2 p and 2 psd determining the maximum, width and oscillator strength of the absorption band on this transition were taken from DFT calculations as well. It was obtained that the absorption curves of the [VOO2Hheida]-nbsp; complex calculated within the ORCA packagenbsp; andnbsp; innbsp; thenbsp; approximation of nbsp; strong heat release coincide when in the former case the individual linewidths pnbsp; are taken broader than 1000 cm-1. It has been also revealed that the maxima of the absorption band in the violet and visible ranges correspond, respectively, to the electron transfer from the terminal oxygen and the peroxo group to the V ion.nbsp; For the [VOO2Hheida]- complex dissolved in water the IR spectrum in the range 400 -1100 cm-1 has been examined as well. The calculated positions, intensities and the grouping of vibrational frequencies in the NIR spectra are in satisfactory agreement with the observed ones. |
format |
Article in Journal/Newspaper |
author |
Reu, O.S. Noack, J. Girgsdies, F. Schlogl, R. Trunschke, A. Clochişner, S.I. Klokishner, S. Клокишнер, С.И. |
spellingShingle |
Reu, O.S. Noack, J. Girgsdies, F. Schlogl, R. Trunschke, A. Clochişner, S.I. Klokishner, S. Клокишнер, С.И. UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling |
author_facet |
Reu, O.S. Noack, J. Girgsdies, F. Schlogl, R. Trunschke, A. Clochişner, S.I. Klokishner, S. Клокишнер, С.И. |
author_sort |
Reu, O.S. |
title |
UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling |
title_short |
UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling |
title_full |
UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling |
title_fullStr |
UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling |
title_full_unstemmed |
UV-vis and infrared spectra of the [VOO2Hheida]- complex dissolved in water: experimental study and modeling |
title_sort |
uv-vis and infrared spectra of the [voo2hheida]- complex dissolved in water: experimental study and modeling |
publishDate |
2016 |
url |
https://ibn.idsi.md/vizualizare_articol/80856 |
genre |
Orca |
genre_facet |
Orca |
op_source |
Materials Science and Condensed Matter Physics (Editia 8) |
op_relation |
info:eu-repo/grantAgreement/EC/FP7/15934/EU/Materialele multifuncționale oxicalcogenice și metaloorganice cu proprietăți magnetice, absorptive și luminescente avansate: sintetizare, studiu experimental, modelare și aplicații/15.817.02.06F https://ibn.idsi.md/vizualizare_articol/80856 |
op_rights |
info:eu-repo/semantics/openAccess |
_version_ |
1811643412026228736 |