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Theoretical study of the excited state properties of luminescent phospholes.

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Title:	Theoretical study of the excited state properties of luminescent phospholes.
Authors:	Burganov, Timur¹ timk90@mail.ru, Katsyuba, Sergey¹, Zagidullin, Almaz¹, Oshchepkova, Elena¹, Miluykov, Vasily¹, Monari, Antonio², Assfeld, Xavier²
Source:	Dyes & Pigments. May2019, Vol. 164, p363-371. 9p.
Subjects:	Excited states, Luminescent probes, Phospholes, Excitation spectrum, Absorption
Abstract:	Abstract TD-DFT calculations with the use of hybrid PBE0 functional and def-TZVP Alrich's basis set are shown to provide an excellent cost-effective computational approach for the treatment of the excited states of phospholes. The general geometrical changes taking place upon excitation and bearing a common character in the series of considered phospholes have been revealed. It is demonstrated that conjugation of P -heterole with exocyclic aryl fragments makes the main impact on the ground-state (electronic absorption) properties of phospholes. The main structural transformations of the excited states responsible for emission properties are shown to occur mostly inside the P -hetorole ring causing change in bonds ordering upon excitation. The general good agreement between the experiments and the calculations found for the considered systems suggests that the applied theoretical approach can be used as an effective predictive tool for the rational design of luminescent phospholes. Highlights • The excited states of various phospholes have been reliably characterized by means of TD-DFT. • The main structural changes upon excitation into S 1 have a common character for all the phospholes. • π-conjugation makes a strong impact on properties of both the ground and excited states of phospholes. • The errors in the calculation of electronic excitation energies do not exceed 0.2 eV. [ABSTRACT FROM AUTHOR]
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Database:	Engineering Source

Description
Abstract:	Abstract TD-DFT calculations with the use of hybrid PBE0 functional and def-TZVP Alrich's basis set are shown to provide an excellent cost-effective computational approach for the treatment of the excited states of phospholes. The general geometrical changes taking place upon excitation and bearing a common character in the series of considered phospholes have been revealed. It is demonstrated that conjugation of P -heterole with exocyclic aryl fragments makes the main impact on the ground-state (electronic absorption) properties of phospholes. The main structural transformations of the excited states responsible for emission properties are shown to occur mostly inside the P -hetorole ring causing change in bonds ordering upon excitation. The general good agreement between the experiments and the calculations found for the considered systems suggests that the applied theoretical approach can be used as an effective predictive tool for the rational design of luminescent phospholes. Highlights • The excited states of various phospholes have been reliably characterized by means of TD-DFT. • The main structural changes upon excitation into S 1 have a common character for all the phospholes. • π-conjugation makes a strong impact on properties of both the ground and excited states of phospholes. • The errors in the calculation of electronic excitation energies do not exceed 0.2 eV. [ABSTRACT FROM AUTHOR]
ISSN:	01437208
DOI:	10.1016/j.dyepig.2019.01.040