MOLECULAR STRUCTURE AND VIBRATIONS OF INDOLINOSPIRONAPHTHOOXAZINE MOLECULE

UDC 543.42+535.34

  • Gladkov Lev L’vovich – DSc (Physics and Mathematics), Associate Professor, Professor, the Department of Physical and Mathematical Foundations of Informatics. Belarusian State Academy of Communications (8/2, F. Skorina str., 220114, Minsk, Republic of Belarus). E-mail: llglad@tut.by

  • Gladkova Galina Aleksandrovna – PhD (Engineering), Associate Professor, Assistant Professor, the Department of Higher Mathematics. Belarusian Military Academy (220, Nezavisimost Ave, 220057, Minsk, Republic of Belarus).

DOI: https://doi.org/10.52065/2520-6141-2023-266-1-8

Keywords: indolinоspironaphthooxazine, 1,3-dihydro-1,3,3-trimethylspiro[2H-indol-2,3'-[3H]nafta[2,1-b][1,4]oxazine], normal coordinate calculations, DFT calculations.

For citation: Gladkov L. L., Gladkova G. A. Molecular structure and vibrations of indolinospironaphthooxazine molecule. Proceedings of BSTU, issue 3, Physics and Mathematics. Informatics, 2023, no. 1 (266), pp. 42–45.DOI: https://doi.org/10.52065/2520-6141-2023-266-1-8.

Abstract

The structure and normal vibrations of stereoisomers of the closed form of photochromic molecule of a indolinоspironaphthooxazine were calculated by the DFT method. Correlations between the features of the structure and the frequencies and form of vibrations have been established. In addition to vibrations of individual fragments, there are vibrations of most of the atoms of the molecule. In this case due to the orthogonality of the indoline fragment and the rest of the molecule, the out-of-plane vibration of one structural group can be combined with the planar vibration of another. The spectral region of manifestation of vibration with the greatest change in the bond of carbon spiro atom-oxygen 700–850 cm–1 was determined.

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19.01.2023