Spin–Orbit Charge Recombination Intersystem Crossing in Phenothiazine–Anthracene Compact Dyads: Effect of Molecular Conformation on Electronic Coupling, Electronic Transitions, and Electron Spin Polarizations of the Triplet States

2018 ◽  
Vol 122 (49) ◽  
pp. 27850-27865 ◽  
Author(s):  
Yuqi Hou ◽  
Till Biskup ◽  
Stephan Rein ◽  
Zhijia Wang ◽  
Laura Bussotti ◽  
...  
Keyword(s):  
Electron Spin ◽  
Molecular Conformation ◽  
Charge Recombination ◽  
Electronic Transitions ◽  
Electronic Coupling ◽  
Intersystem Crossing ◽  
Triplet States ◽  
Spin Orbit

Trifluoromethylphenylcarbenes. Carbene-Carbene Interconversion on the Singlet Energy Surface and Rearrangement to Trifluorobenzocyclobutene, Trifluorostyrene, and Trifluoromethylfulvenallenes

2015 ◽  
Vol 68 (1) ◽  
pp. 36 ◽  
Author(s):  
Rodney J. Blanch ◽  
Curt Wentrup
Keyword(s):  
Electron Spin Resonance ◽  
Electron Spin ◽  
Esr Spectroscopy ◽  
Energy Surface ◽  
Esr Spectra ◽  
Intersystem Crossing ◽  
Triplet States ◽  
Long Wavelength ◽  
Spin Resonance ◽  
Triplet Carbenes

The four isomeric α-, ortho-, meta-, and para-trifluoromethylphenylcarbenes were generated by photolysis of the corresponding 3-phenyl-3-trifluoromethyldiazirene 1 or the four isomeric trifluoromethylphenyldiazomethanes 2 and 4–6. The four corresponding triplet trifluoromethylphenylcarbenes 3 and 7–9 were observed by electron spin resonance (ESR) spectroscopy in Ar matrices at 14 K. The α- and ortho-carbenes 3 and 7 and the ortho- and para-carbenes 7 and 9 interconvert partially when generated by short-wavelength photolysis (350 nm) before intersystem crossing to the triplet states. The triplet states do not undergo further Carbene-Carbene interconversion. The interconversions are assumed to take place via the meta-trifluoromethylphenylcarbene 8. When the ortho- and para-carbenes are generated by long-wavelength photolysis (>450 nm), the discrete, non-interconverting triplet carbenes are observed in the ESR spectra. Flash vacuum thermolysis of the diazirene 1 at 500°C afforded a mixture of bis(trifluoromethyl)heptafulvalenes 11, bis(trifluoromethyl)stilbenes 12, and bis(trifluoromethyl)anthracenes 13, and the presence of their likely precursor(s), trifluoromethylcycloheptatetraene(s), was confirmed by a peak at 1830 cm–1 in the Ar matrix IR spectrum. In addition, at 700°C, four monomeric carbene rearrangement products were isolated and characterised, viz. 1,1,2-trifluorobenzocyclobutene 14, 1′,2′,2′-trifluorostyrene 15, and 1- and 2-trifluoromethylfulvenallenes 16 and 17.

Electronic Coupling and Spin–Orbit Charge-Transfer Intersystem Crossing in Phenothiazine–Perylene Compact Electron Donor/Acceptor Dyads

2019 ◽  
Vol 123 (12) ◽  
pp. 7010-7024 ◽  
Author(s):  
Muhammad Imran ◽  
Andrey A. Sukhanov ◽  
Zhijia Wang ◽  
Ahmet Karatay ◽  
Jianzhang Zhao ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Electron Donor ◽  
Electronic Coupling ◽  
Intersystem Crossing ◽  
Spin Orbit ◽  
Donor Acceptor

scholarly journals Rashba-controlled two-electron spin-charge qubits as building blocks of a quantum computer

2020 ◽  
Vol 34 (19n20) ◽  
pp. 2040058
Author(s):  
A. Kregar ◽  
A. Ramšak
Keyword(s):  
Electron Spin ◽  
Quantum Information Processing ◽  
Quantum Computer ◽  
Building Blocks ◽  
Orbit Coupling ◽  
Triplet States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Charge Oscillation ◽  
Oscillation Dynamics

The spin-sensitive charge oscillation, controlled by an external magnetic field, was recently proposed as a mechanism of transformations of qubits, defined as two-electron spin-charge Wannier molecules in a square quantum dot.1 The paper expands this idea by including the effects of Rashba-type spin-orbit coupling. The problem is studied theoretically by mapping the system to an analytic effective Hamiltonian for 8 low-energy states, comprising singlet and triplet on each dot diagonal. The validity of mapping is confirmed by comparing the energy and spin of full and mapped system, and also by the reproduction of charge-oscillation dynamics in the presence of magnetic flux. The newly introduced Rashba coupling significantly enriches the system dynamics, affecting the magnitude of charge oscillations and allowing the controlled transitions between singlet and triplet states due to the spin rotations, induced by spin-orbit coupling. The results indicate the possibility for use of the studied system for quantum information processing, while possible extensions of the system to serve as a qubit in a universal quantum computer, fulfilling all five Di Vincenzo criteria, is also discussed.

CNDO/S CI calculation of spin-orbit coupling and intersystem crossing in photochemical biradical formation reaction

1981 ◽  
Vol 46 (6) ◽  
pp. 1318-1323 ◽  
Author(s):  
Boris F. Minaev ◽  
David M. Kižner
Keyword(s):  
Nuclear Polarization ◽  
Orbit Coupling ◽  
Intersystem Crossing ◽  
Triplet States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Formation Reaction ◽  
Chemically Induced ◽  
Singlet And Triplet States ◽  
Ci Calculation

The CNDO/S CI method has been employed to calculate potential curves for singlet and triplet states along reaction path for photolysis of cyclopentanone (dissociation of the C-C bond and biradical formation). Spin-orbit coupling between these two states and the probability of intersystem crossing (ISC) in Landau-Zener approximation were calculated. This probability has proved enough to compete with nuclear spin induced ISC process. In this way some peculiarities of chemically induced dynamic nuclear polarization in formation of products via biradicals can be qualitatively understood.

Effect of molecular conformation on the efficiency of the spin orbital charge recombination-induced intersystem crossing in bianthryls

2021 ◽  
Vol 187 ◽  
pp. 109121
Author(s):  
Xiaoyu Zhao ◽  
Andrey A. Sukhanov ◽  
Kepeng Chen ◽  
Xinyu Geng ◽  
Yu Dong ◽  
...  
Keyword(s):  
Molecular Conformation ◽  
Charge Recombination ◽  
Intersystem Crossing ◽  
Spin Orbital

scholarly journals Intersystem crossing processes in the 2CzPN emitter: a DFT/MRCI study including vibrational spin–orbit interactions

2021 ◽  
Vol 23 (5) ◽  
pp. 3668-3678
Author(s):  
Angela Rodriguez-Serrano ◽  
Fabian Dinkelbach ◽  
Christel M. Marian
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Intersystem Crossing ◽  
Spin Orbit ◽  
Spin Orbit Interactions

Multireference quantum chemical calculations were performed in order to investigate the (reverse) intersystem crossing ((R)ISC) mechanisms of 4,5-di(9H-carbazol-9-yl)-phthalonitrile (2CzPN).

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