@article{Dukhopelnykov_Bereznyak_Ivanov_Sudakov_Semenov_Maleev_2003, title={Vibrational spectra of phenoxazine derivatives isolated in Ar matrices. Experiment and calculations}, volume={2}, url={https://periodicals.karazin.ua/biophysvisnyk/article/view/12354}, abstractNote={<p>Geometry and infrared spectra of phenoxazine derivatives - aminophenoxazone and diaminoactinocine were calculated using <em>ab initio</em> nonempirical methods HF(3-21G<sup>*</sup>), MP2 (3-21G<sup>*</sup>) and DFT/B3LYP (3-21G<sup>*</sup>). 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<sup>-1</sup> were performed. Best agreement with experiment for ring vibrations was obtained by application MP2 (3-21G<sup>*</sup>) method, and for exocyclic vibrations - by HF (3-21G<sup>*</sup>) and DFT (3-21G<sup>*</sup>) methods.</p&gt;}, number={13}, journal={Biophysical Bulletin}, author={Dukhopelnykov, Ye.V. and Bereznyak, E.G. and Ivanov, A.Yu. and Sudakov, A.A. and Semenov, M.A. and Maleev, V.Ya.}, year={2003}, month={Jun.}, pages={16-22} }