Excited States of a Significantly Ruffled Porphyrin: Computational Study on Structure-Induced Rapid Decay Mechanism via Intersystem Crossing

2014 ◽  
Vol 118 (23) ◽  
pp. 4184-4194 ◽  
Author(s):  
Fu-Quan Bai ◽  
Naoki Nakatani ◽  
Akira Nakayama ◽  
Jun-ya Hasegawa
Keyword(s):  
Excited States ◽  
Computational Study ◽  
Intersystem Crossing ◽  
Rapid Decay ◽  
Decay Mechanism

Excited States of C70and the Intersystem Crossing Process Studied by Picosecond Time-Resolved Spectroscopy in the Visible and Near-IR Region

1996 ◽  
Vol 100 (25) ◽  
pp. 10518-10522 ◽  
Author(s):  
Akira Watanabe ◽  
Osamu Ito ◽  
Motoyuki Watanabe ◽  
Haruhisa Saito ◽  
Musubu Koishi
Keyword(s):  
Excited States ◽  
Intersystem Crossing ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Near Ir

The structures and stabilities of singlet and triplet dithiatriazines: a computational study

1988 ◽  
Vol 66 (9) ◽  
pp. 2279-2284 ◽  
Author(s):  
R. E. Hoffmeyer ◽  
W.-T. Chan ◽  
J. D. Goddard ◽  
R. T. Oakley
Keyword(s):  
Excited States ◽  
Electron Correlation ◽  
Computational Study ◽  
Geometry Optimization ◽  
Hartree Fock ◽  
Structural Distortions ◽  
Energy Gaps ◽  
Jahn Teller ◽  
Moller Plesset ◽  
Triplet Excited States

Ab initio molecular orbital and Møller–Plesset perturbation theory calculations have been carried out on two model dithiatriazines RCN3S2 (R = H, NH2). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. Both molecules have low-lying triplet excited states, with energy gaps of 6.6 (R = H) and 13.0 (R = NH2) kcal mol−1. The singlet dithiatriazines distort from high (C2v) to low (Cs) symmetry, and these changes are important in determining the relative energies of the singlet and triplet molecules. The structural distortions experienced by these molecules are related to Hartree–Fock and Jahn–Teller instabilities in other thiazene heterocycles.

The radiation-induced formation of excited states of aromatic hydrocarbons in alicyclic hydrocarbons I. Yields of excited singlet and triplet state solute molecules

1975 ◽  
Vol 347 (1648) ◽  
pp. 61-73 ◽  
Keyword(s):  
Energy Transfer ◽  
Excited States ◽  
Pulse Radiolysis ◽  
Minor Role ◽  
Intersystem Crossing ◽  
Excited Singlet ◽  
Excited Triplet ◽  
Upper Limit ◽  
Radiation Induced ◽  
A Minor

The dependences on concentration of the yield of excited triplet naphthalene, G ( 3 Naph٭), and of the radiation-induced fluorescence obtained on pulse radiolysis of solutions of naphthalene in cyclopentane, cyclooctane and decalin are reported. The yields of singlet excited naphthalene, G( 1 Naph٭), formed on pulse radiolysis of these solutions have been determined by comparing the intensity of the radiation-induced fluorescence with that obtained on photo excitation and the extent of formation of 3 Naph٭ by intersystem crossing, G ( 3 Naph٭) i. s. c., is assessed. Upper limit yields of solvent excited states, G ( 1 RH٭), were determined by measuring the extent of singlet energy transfer to toluene. It is concluded that energy transfer from solvent excited states plays a minor role in the formation of excited states of aromatic solutes.

A Pulsed Photoacoustic Microcalorimeter for the Detection of Upper Excited-State Processes and Intersystem Crossing Yields

1989 ◽  
Vol 43 (5) ◽  
pp. 826-833 ◽  
Author(s):  
Daniel Lynch ◽  
John F. Endicott
Keyword(s):  
Excited State ◽  
Excited States ◽  
Excellent Agreement ◽  
Piezoelectric Transducer ◽  
Detection System ◽  
High Energy ◽  
Intersystem Crossing ◽  
Photoacoustic Detection ◽  
Deconvolution Techniques

A photoacoustic detection system is described that has excellent linearity and limits of detection, and which is simple to implement. This system has been applied to the determination of intersystem crossing yields, φisc, of a series of Cr(NN)33+ complexes. The results are in excellent agreement with the literature values for two of these complexes. Results for two other complexes determined that there are long-lived (τ < 15 ns) upper excited states or other high-energy species produced that prevent rapid relaxation to the lowest energy excited state of these complexes. Without the need to resort to deconvolution techniques, this method can be used on systems that have rapid relaxation (τ < 1 ns) of the upper excited states and lifetimes <5 μs for the lowest energy excited state, with the application of a 5 MHz piezoelectric transducer.

Ultrafast Intersystem Crossing in 1-Nitronaphthalene. An Experimental and Computational Study

2008 ◽  
Vol 112 (3) ◽  
pp. 358-365 ◽  
Author(s):  
Jimena S. Zugazagoitia ◽  
César Xavier Almora-Díaz ◽  
Jorge Peon
Keyword(s):  
Computational Study ◽  
Intersystem Crossing

The Impact of Twisting on the Intersystem Crossing in Acenes: An Experimental and Computational Study

2022 ◽  
Author(s):  
Partha Malakar ◽  
Veniamin Borin ◽  
Anjan Bedi ◽  
Igor Schapiro ◽  
Ori Gidron ◽  
...  
Keyword(s):  
Excited State ◽  
Electronic Properties ◽  
Light Harvesting ◽  
Computational Study ◽  
Dominant Role ◽  
Intersystem Crossing ◽  
Side Group ◽  
Excited State Dynamics ◽  
Optical And Electronic Properties ◽  
The Impact

Due to their unique excited state dynamics, acenes play a dominant role in optoelectronic and light-harvesting applications. Their optical and electronic properties are typically tailored by side-group engineering, which often...

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