Vibrational spectra of phenoxazine derivatives isolated in Ar matrices. Experiment and calculations
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.
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References
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Musso H, Matthies HG. Chem. Ber. 1957;90:1814-27.
Takusagawa F, Takusagawa KG, Carlson RG, Weaver RF. J. Bioorg. Med. Chem. 1997;5:1197.
Ivanov AYu, Plokhotnichenko AM, Radchenko ED. J.Mol.Str.1995;372:249-52.
Ivanov AYu, Plokhotnichenko AM, Izvekov V. J.Mol.Str. 1997;459:408-9.
Krasnokutski SA, Ivanov AYu, Izvekov V. J.Mol.Str.1998;482-3:249-52.
Ivanov AYu, Krasnokutski SA, Sheina GG, Blagoi YuP. Spectrochimica Acta. 2003;Part A 59:1959-97.
Ivanov AYu, Krasnokutski SA, Sheina GG. FNT. 2003;29(9-10):1065-70.
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST. J.Comput.Chem. 1993;14:1347-63.
Boyko YuV, Vystoropsky OO, Nychyporuk TV, Sudakov OO. Proc. Third International Young Scientists Conference on Applied Physics; 2003 June 18-20; Kyiv, Ukraine. p.180-1.
Nowak MJ, Lapinski L, Kwiatkowski JS, Leszczynski J. Computational chemistry: reviews of current trends.World Scientific Publishing Co., Inc. 1997;2:140-216.
Besler B, Merz P, Kolman P. J.Comput.Chem.1990;11:431-9.
Rubin IuV. [dissertation]. Kharkov, Ukraine; 2002. 328 p.
Published
2003-06-05
Cited
How to Cite
Dukhopelnykov, Y., Bereznyak, E., Ivanov, A., Sudakov, A., Semenov, M., & Maleev, V. (2003). Vibrational spectra of phenoxazine derivatives isolated in Ar matrices. Experiment and calculations. Biophysical Bulletin, 2(13), 16-22. Retrieved from https://periodicals.karazin.ua/biophysvisnyk/article/view/12354
Section
Molecular biophysics
Copyright (c) 2003 Biophysical visnik
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