V. V. Koval, A. S. Kozlenko, V. I. Minkin, I. M. El-Sewify, B. S. Lukyanov, “DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase”, Mendeleev Commun., 2022, Volume 32, Issue 4,Pages <nobr>467

This article is cited in 3 papers

Communications

DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase

V. V. Koval^a, A. S. Kozlenko^a, V. I. Minkin^a, I. M. El-Sewify^ab, B. S. Lukyanov^a

^a Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation
^b Department of Chemistry, Faculty of Science, Ain Shams University, Abbassia, Cairo, Egypt

Abstract: Isomeric forms of indoline spiropyrans show unusual behavior compared with similar compounds, according to experimental data. DFT modeling for gas phase was made to consider the simplest case without environmental effects, which revealed the intramolecular reasons for occurrence of ring opening reaction depending on the particular structure of the compound. The questions of charge redistributions, the changes of geometry and chemical bonds in the structures are also discussed.

Keywords: chemical bonds, density functional calculations, merocyanine, NBO theory, spiropyrans, indolines.

Language: English

DOI: 10.1016/j.mencom.2022.07.013

	*Supplementary materials:*
		Supplementary_data_1.pdf	1.7 Mb