Vibrational spectra of phenoxazine derivatives isolated in Ar matrices. Experiment and calculations

Authors

  • Ye.V. Dukhopelnykov Institute for Radiophysics and Electronics NAS of Ukraine Author
  • E.G. Bereznyak Institute for Radiophysics and Electronics NAS of Ukraine Author
  • A.Yu. Ivanov B.I.Verkin Institute for Low Temperature Physics and Engineering NAS of Ukraine Author
  • A.A. Sudakov Information and Computer Center of National Taras Shevchenko University Author
  • M.A. Semenov Institute for Radiophysics and Electronics NAS of Ukraine Author
  • V.Ya. Maleev Institute for Radiophysics and Electronics NAS of Ukraine Author

Keywords:

phenoxazine derivatives, FTIR spectroscopy, matrix isolation, ab initio calculations

Abstract

Geometry and infrared spectra of phenoxazine derivatives - aminophenoxazone and diaminoactinocine were calculated using ab initio nonempirical methods HF(3-21G*), MP2 (3-21G*) and DFT/B3LYP (3-21G*). The Fourier transform infrared spectra of these compounds in Ar matrices were obtained. Using the comparison of calculated and experimental data, assignments of absorption bands in the spectral range 1400-1800 cm-1 were performed. Best agreement with experiment for ring vibrations was obtained by application MP2 (3-21G*) method, and for exocyclic vibrations - by HF (3-21G*) and DFT (3-21G*) methods.

Downloads

Download data is not yet available.

Author Biographies

  • Ye.V. Dukhopelnykov, Institute for Radiophysics and Electronics NAS of Ukraine

    12 Ak.Proskura st., Kharkov, 61085, Ukraine

  • E.G. Bereznyak, Institute for Radiophysics and Electronics NAS of Ukraine

    12 Ak.Proskura st., Kharkov, 61085, Ukraine

  • A.Yu. Ivanov, B.I.Verkin Institute for Low Temperature Physics and Engineering NAS of Ukraine

    47 Lenin ave, Kharkov, 61103, Ukraine

  • A.A. Sudakov, Information and Computer Center of National Taras Shevchenko University

    64,b Volodymirska st., Kiev, 01033, Ukraine

  • M.A. Semenov, Institute for Radiophysics and Electronics NAS of Ukraine

    12 Ak.Proskura st., Kharkov, 61085, Ukraine

  • V.Ya. Maleev, Institute for Radiophysics and Electronics NAS of Ukraine

    12 Ak.Proskura st., Kharkov, 61085, Ukraine

Downloads

Published

2003-06-05

Issue

Vol. 2 No. 13 (2003): Біофізичний вісник

Section

Molecular biophysics

License

Authors who publish with this journal agree to the following terms:

  1. Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
  2. Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
  3. Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).

How to Cite

Vibrational spectra of phenoxazine derivatives isolated in Ar matrices. Experiment and calculations. (2003). Biophysical Bulletin, 2(13), 16-22. https://periodicals.karazin.ua/biophysvisnyk/article/view/12354

Most read articles by the same author(s)