radiationless transition
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2021 ◽  
Author(s):  
Marc Alías Rodríguez ◽  
Coen De Graaf ◽  
Miquel Huix-Rotllant

Most aromatic ketones containing first-row elements undergo unexpectedly fast intersystem crossing in few tens of picosecond and a quantum yield close to unity. Among them, xanthone (9H-xanthen-9-one) possesses one of the fastest intersystem crossing rates of ~1.5 ps, despite containing only first-row elements. The exact mechanism of this unusually fast singlet-triplet transition is still under debate. Here, we perform a complete wavepacket dynamics simulation of the internal conversion and intersystem crossing reactions of xanthone in the gas phase. We show that xanthone follows El-Sayed's rule for intersystem crossing. From the second singlet excited state, the mechanism is sequential: (i) an internal conversion between singlets 1pipi*-1npi* (~0.14 fs), (ii) an intersystem crossing 1npi*-3pipi* (~1.8 ps), and (iii) an internal conversion between triplets 3pipi*-3npi* (~27 ps). Each transfer finds its origin in a barrierless access to electronic state intersections. These intersections are close to minimum energy structures, allowing for an efficient radiationless transition from 1pipi* to 3npi*.



2021 ◽  
Vol 125 (3) ◽  
pp. 885-894
Author(s):  
Shuzo Hirata ◽  
Indranil Bhattacharjee


2016 ◽  
Author(s):  
S. E. Braslavsky


2016 ◽  
Author(s):  
Vladimir I. Minkin


2016 ◽  
Author(s):  
Masahide Terazima ◽  
Noboru Hirota ◽  
Silvia E. Braslavsky ◽  
Andreas Mandelis ◽  
Stephen E. Bialkowski ◽  
...  


2016 ◽  
Author(s):  
J. W. Verhoeven


2016 ◽  
Author(s):  
S. E. Braslavsky ◽  
K. N. Houk






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