Nonradiative relaxation mechanisms of the elusive silole molecule

2021 ◽  
Author(s):  
Daniel de Castro Araujo Valente ◽  
Itamar Borges ◽  
Thiago Messias Cardozo
Keyword(s):  
Excited State ◽  
Nonradiative Relaxation ◽  
Ring Puckering

The relaxation of excited-state silole was studied using XMS-CASPT2 and ADC(2) static and dynamic calculations, with ring puckering playing a major role.

Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives

2020 ◽  
Vol 152 (6) ◽  
pp. 064301 ◽  
Author(s):  
Oliver Schalk ◽  
Joachim Galiana ◽  
Ting Geng ◽  
Tobias L. Larsson ◽  
Richard D. Thomas ◽  
...  
Keyword(s):  
Excited State ◽  
Ring Opening ◽  
Ring Puckering

scholarly journals Excited-State Relaxation in Luminescent Molybdenum(0) Complexes with Isocyanide Chelate Ligands

Inorganics ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 14
Author(s):  
Patrick Herr ◽  
Oliver S. Wenger
Keyword(s):  
Excited State ◽  
Excited States ◽  
Quantum Yields ◽  
Nonradiative Relaxation ◽  
Temperature Dependent ◽  
Tert Butyl ◽  
Thermally Activated ◽  
Ligand Charge Transfer ◽  
Order Of Magnitude ◽  
Electronic Ground

Diisocyanide ligands with a m-terphenyl backbone provide access to Mo0 complexes exhibiting the same type of metal-to-ligand charge transfer (MLCT) luminescence as the well-known class of isoelectronic RuII polypyridines. The luminescence quantum yields and lifetimes of the homoleptic tris(diisocyanide) Mo0 complexes depend strongly on whether methyl- or tert-butyl substituents are placed in α-position to the isocyanide groups. The bulkier tert-butyl substituents lead to a molecular structure in which the three individual diisocyanides ligated to one Mo0 center are interlocked more strongly into one another than the ligands with the sterically less demanding methyl substituents. This rigidification limits the distortion of the complex in the emissive excited-state, causing a decrease of the nonradiative relaxation rate by one order of magnitude. Compared to RuII polypyridines, the molecular distortions in the luminescent 3MLCT state relative to the electronic ground state seem to be smaller in the Mo0 complexes, presumably due to delocalization of the MLCT-excited electron over greater portions of the ligands. Temperature-dependent studies indicate that thermally activated nonradiative relaxation via metal-centered excited states is more significant in these homoleptic Mo0 tris(diisocyanide) complexes than in [Ru(2,2′-bipyridine)3]2+.

Excited-State Structure, Vibrations, and Nonradiative Relaxation of Jet-Cooled 5-Fluorocytosine

2014 ◽  
Vol 118 (11) ◽  
pp. 2973-2984 ◽  
Author(s):  
Simon Lobsiger ◽  
Maria A. Trachsel ◽  
Takuya Den ◽  
Samuel Leutwyler
Keyword(s):  
Excited State ◽  
State Structure ◽  
Nonradiative Relaxation

Infrared Band Progressions in the CH2 Scissoring Region and the Ring Puckering Vibration of Trimethylene Oxide and some Deuterated Analogs

1972 ◽  
Vol 50 (17) ◽  
pp. 2761-2770 ◽  
Author(s):  
H. Wieser ◽  
M. Danyluk
Keyword(s):  
Excited State ◽  
Theoretical Model ◽  
Ground State ◽  
Infrared Band ◽  
Simple Theoretical Model ◽  
Trimethylene Oxide ◽  
Methylene Groups ◽  
Ring Puckering

Band progressions have been observed in the CH2 scissoring region of the i.r. spectra of trimethylene oxide (C3H6O) and three of its deuterated analogs (α-d2, β-d2, and α,α′-d4). With the aid of the pure ring puckering transitions (published previously) and a simple theoretical model of puckering–vibrational interactions the absorptions have been assigned to combination tones of CH2 scissoring vibrations with the ring puckering mode and its overtones. The scissoring fundamentals of the α- and β-methylene groups have been identified and assigned. Of all the vibrations for which combination progressions are observed, only the β-CH2 scissoring mode of the normal compound exhibits significant differences between the ring puckering transitions in the ground state and the vibrational excited state.

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

2015 ◽  
Vol 17 (12) ◽  
pp. 7787-7799 ◽  
Author(s):  
Daniele Fazzi ◽  
Mario Barbatti ◽  
Walter Thiel
Keyword(s):  
Excited State ◽  
Relaxation Processes ◽  
Nonadiabatic Dynamics ◽  
Torsional Oscillations ◽  
Excited State Dynamics ◽  
Exciton Localization ◽  
Bond Stretching ◽  
Ring Puckering

Nonadiabatic excited-state dynamics reveal the exciton relaxation processes in oligothiophenes. Ultrafast deactivation and exciton localization are predicted to occur within 200 fs, involving bond stretching, ring puckering, and torsional oscillations.

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