Application of density functional theory and optical spectroscopy for the prediction of the photophysical properties of Р-pyridylphospholanes
- Autores: Gerasimova T.P.1, Shamsieva A.V.1, Strelnik I.D.1, Katsyuba S.A.1, Musina E.I.1, Karasik A.A.1, Sinyashin O.G.1
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							Afiliações: 
							- A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
 
- Edição: Volume 68, Nº 2 (2019)
- Páginas: 254-261
- Seção: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/243241
- DOI: https://doi.org/10.1007/s11172-019-2380-z
- ID: 243241
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Resumo
The spatial and electronic structure of a series of pyridyl-containing phospholanes, which are potential ligands for the synthesis of luminescent transition metal complexes, was studied using Raman, IR and UV spectroscopy in combination with quantum chemical calculations. A series of model 1-(pyridin-2-yl)phospholane derivatives with various substituents in the pyridyl fragment was considered. Correlations between electronic structure, spectral characteristics, as well as position and nature of substituents were revealed. The obtained results can be used for rational design of complexes with specified optical properties.
Sobre autores
T. Gerasimova
A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
							Autor responsável pela correspondência
							Email: tatyanagr@gmail.com
				                					                																			                												                	Rússia, 							8 ul. Arbuzova, Kazan, 420088						
A. Shamsieva
A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
														Email: tatyanagr@gmail.com
				                					                																			                												                	Rússia, 							8 ul. Arbuzova, Kazan, 420088						
I. Strelnik
A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
														Email: tatyanagr@gmail.com
				                					                																			                												                	Rússia, 							8 ul. Arbuzova, Kazan, 420088						
S. Katsyuba
A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
														Email: tatyanagr@gmail.com
				                					                																			                												                	Rússia, 							8 ul. Arbuzova, Kazan, 420088						
E. Musina
A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
														Email: tatyanagr@gmail.com
				                					                																			                												                	Rússia, 							8 ul. Arbuzova, Kazan, 420088						
A. Karasik
A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
														Email: tatyanagr@gmail.com
				                					                																			                												                	Rússia, 							8 ul. Arbuzova, Kazan, 420088						
O. Sinyashin
A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Research Center” “Kazan Scientific Center of the Russian Academy of Sciences
														Email: tatyanagr@gmail.com
				                					                																			                												                	Rússia, 							8 ul. Arbuzova, Kazan, 420088						
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