PHOTO- AND THERMOCHROMIC SPIRANS. 41. QUANTUM CHEMICAL INVESTIGATIONS OF GEOMETRY AND ELECTRONIC STRUCTURE OF 1',3',3'-TRIMETHYL-1,2-DIPHENYLSPIRO[FURO[3,2-<i>f</i>]CHROMENE-7,2'-INDOLINE] IN THE GROUND AND EXCITED STATES
DOI:
https://doi.org/10.1007/1481Keywords:
indolinospiranes, benzofuran moiety, 2H-chromene, photochromic derivatives of spirane, photoinduced spiro-cycle opening, quantum chemical calculations, Bader’s AIM theory, ESS analysis of electronic excitationsAbstract
A quantum chemical modeling of the geometry and electron structure of the ground and lower exited states of a spirane class photochromic compound 1',3',3'-trimethyl-1,2-piphenylspiro[furo[3,2-f]chromene-7,2'-indoline] was carried out. On the basis of hte electron excitation localization in the molecule it was proposed that the photoinduced transformation of the colorless spiro-form into a colored merocyanine photoproduct occurs with most likely from its lower singlet, and not the triplet excited state.
How to Cite
Chepeleva, L. V.; Roshal, A. D.; Lukyanov, B. S.; Doroshenko, A. O.; Tyurin, R. V.; Lukyanova, M. B. Chem. Heterocycl. Compd. 2014, 50, 364. [Khim. Geterotsikl. Soedin. 2014, 397.]
For this article in the English edition see DOI 10.1007/s10593-014-1483-6
