Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems

2018 ◽  
Vol 20 (14) ◽  
pp. 9146-9156 ◽  
Author(s):  
Sang-Yeon Hwang ◽  
Jaewook Kim ◽  
Woo Youn Kim
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Electronic Coupling ◽  
Molecular Systems ◽  
Fragment Orbital ◽  
Molecular Charge ◽  
Tunneling Currents

The tunneling currents of fragment orbitals provide a way of quantifying electronic coupling elements and visualizing electron-transfer patterns in molecular systems.

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

2015 ◽  
Vol 17 (22) ◽  
pp. 14342-14354 ◽  
Author(s):  
Adam Kubas ◽  
Fruzsina Gajdos ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Organic Molecules ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Conjugated Organic Molecules ◽  
Molecular Electron ◽  
Molecular Charge ◽  
High Level

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

Vectorial photoinduced electron transfer of phytochlorin-fullerene systems in Langmuir-Blodgett films

2003 ◽  
Vol 07 (04) ◽  
pp. 255-263 ◽  
Author(s):  
Nikolai V. Tkachenko ◽  
Visa Vehmanen ◽  
Alexander Efimov ◽  
Alexander S. Alekseev ◽  
Helge Lemmetyinen
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Photoinduced Electron Transfer ◽  
Active Part ◽  
Molecular Systems ◽  
Langmuir Blodgett ◽  
Transient Photovoltage ◽  
Langmuir Blodgett Films ◽  
Donor Acceptor

Molecular systems capable of photoinduced vectorial electron transfer (ET) were assembled using the Langmuir-Blodgett technique. The active part of the systems consisted of phytochlorin-fullerene donor-acceptor layers and polythiophene secondary donor layers. Such structures can promote multi-step inter-layer ET in a direction determined by the film architecture. Transient photovoltage and photocurrent were studied and ET rates and efficiencies were determined. The primary intramolecular charge separated state was formed upon photoexcitation in less than 1 ns and it recombined in approximately 50 ns. Addition of the polythiophene layer at the side of the phytochlorin moieties increased the distance of charge transfer and the lifetime of the charge separated state by promoting spontaneous interlayer electron transfer from the polymer to the phytochlorin cation.

scholarly journals Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx–C60 reaction in superfluid helium nanodroplets

2017 ◽  
Vol 19 (2) ◽  
pp. 1342-1351 ◽  
Author(s):  
Andreas W. Hauser ◽  
María Pilar de Lara-Castells
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Transfer Process ◽  
Superfluid Helium ◽  
Charge Transfer Process ◽  
Helium Nanodroplets ◽  
Quantum Fluid ◽  
Ionic Bonding ◽  
Molecular Charge

The embedding of two reactants in superfluid helium nanodroplets, here a heliophilic fullerene and a heliophobic cesium dimer, raises the question whether ionic bonding including an electron transfer can take place or not.

scholarly journals Thermochromic aggregation-induced dual phosphorescence via temperature-dependent sp3-linked donor-acceptor electronic coupling

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Tao Wang ◽  
Zhubin Hu ◽  
Xiancheng Nie ◽  
Linkun Huang ◽  
Miao Hui ◽  
...  
Keyword(s):  
Excited State ◽  
Room Temperature ◽  
Electronic Coupling ◽  
Temperature Dependent ◽  
Molecular Systems ◽  
Donor And Acceptor ◽  
Theoretical Investigations ◽  
Donor Acceptor ◽  
And Control ◽  
Two Temperature

AbstractAggregation-induced emission (AIE) has proven to be a viable strategy to achieve highly efficient room temperature phosphorescence (RTP) in bulk by restricting molecular motions. Here, we show that by utilizing triphenylamine (TPA) as an electronic donor that connects to an acceptor via an sp3 linker, six TPA-based AIE-active RTP luminophores were obtained. Distinct dual phosphorescence bands emitting from largely localized donor and acceptor triplet emitting states could be recorded at lowered temperatures; at room temperature, only a merged RTP band is present. Theoretical investigations reveal that the two temperature-dependent phosphorescence bands both originate from local/global minima from the lowest triplet excited state (T1). The reported molecular construct serves as an intermediary case between a fully conjugated donor-acceptor system and a donor/acceptor binary mix, which may provide important clues on the design and control of high-freedom molecular systems with complex excited-state dynamics.

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