scholarly journals A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine

2018 ◽  
Vol 20 (40) ◽  
pp. 25841-25848 ◽  
Author(s):  
Fatemeh Amerikheirabadi ◽  
Carlos Diaz ◽  
Neetha Mohan ◽  
Rajendra R. Zope ◽  
Tunna Baruah
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Excited States ◽  
Zinc Phthalocyanine ◽  
Metal Free ◽  
Donor Acceptor

Ground and charge transfer excited states of two co-facial donor–acceptor conjugates formed by noncovalent coupling of Sc3N@–C80 with H2Pc and ZnPc chromophores are investigated using DFT calculations.

scholarly journals Rational Design of TADF Polymers Using a Donor-Acceptor Monomer with Enhanced TADF Efficiency Induced by the Energy Alignment of Charge Transfer and Local Triplet Excited States

2016 ◽  
Vol 4 (4) ◽  
pp. 597-607 ◽  
Author(s):  
Roberto S. Nobuyasu ◽  
Zhongjie Ren ◽  
Gareth C. Griffiths ◽  
Andrei S. Batsanov ◽  
Przemyslaw Data ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Rational Design ◽  
Donor Acceptor ◽  
Triplet Excited States

scholarly journals Metal-Free C-Se Cross-Coupling Enabled by Photoinduced Intermolecular Charge Transfer

2021 ◽  
Author(s):  
Chen Zhu ◽  
Serik Zhumagazy ◽  
Huifeng Yue ◽  
Magnus Rueping
Keyword(s):  
Charge Transfer ◽  
Visible Light ◽  
Electron Donor ◽  
Cross Coupling ◽  
Metal Free ◽  
Intermolecular Charge Transfer ◽  
Donor Acceptor

Metal-free C-Se cross-couplings via the formation of electron-donor-acceptor (EDA) complexes have been developed. The visible-light induced reactions can be applied for the synthesis of a series of unsymmetrical diaryl selenides...

Electrochemical recognition of alkylimidazolium-mediated ultrafast charge transfer on graphene surfaces

2018 ◽  
Vol 54 (6) ◽  
pp. 666-669
Author(s):  
Hucheng Zhang ◽  
Mengmeng Wang ◽  
Jing Zhao ◽  
Shitao Han ◽  
Haixia Cheng ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Electrochemical Method ◽  
Active Sites ◽  
High Sensitivity ◽  
Metal Free ◽  
Sensitivity And Selectivity ◽  
Donor Acceptor ◽  
Ultrafast Charge Transfer ◽  
Electrochemical Recognition

The charge transfer and active sites of metal-free imidazolium-based composites were unveiled by an electrochemical method with high sensitivity and selectivity due to the specific donor–acceptor coupling of imidazolium with NO2−.

scholarly journals Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations

2019 ◽  
Vol 151 (11) ◽  
pp. 114109 ◽  
Author(s):  
Takatoshi Fujita ◽  
Yoshifumi Noguchi ◽  
Takeo Hoshi
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Large Scale ◽  
Donor Acceptor

scholarly journals Excited‐State Charge Transfer in Covalently Functionalized MoS 2 with a Zinc Phthalocyanine Donor–Acceptor Hybrid

2019 ◽  
Vol 131 (17) ◽  
pp. 5768-5773 ◽  
Author(s):  
Ruben Canton‐Vitoria ◽  
Habtom B. Gobeze ◽  
Vicente M. Blas‐Ferrando ◽  
Javier Ortiz ◽  
Youngwoo Jang ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Zinc Phthalocyanine ◽  
Donor Acceptor ◽  
State Charge

scholarly journals INVITED PAPER

2007 ◽  
Vol 3 (1) ◽  
pp. 1-12 ◽  
Author(s):  
María Moreno Oliva ◽  
Mari Carmen Ruiz Delgado ◽  
Juan Casado ◽  
M. Manuela M. Raposo ◽  
A. Maurício C. Fonseca ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Dft Calculations ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Molecular Properties ◽  
Functional Theory ◽  
End Groups ◽  
Donor Acceptor

series of push-pull chromophores built around thiophene-based . π-conjugating spacers and bearing various types of amino-donors and cyanovinyl-acceptors have been analyzed by means of UV-Vis- NIR spectroscopic measurements. Density functional theory (DFT) calculations have also been performed to help the assignment of the most relevant electronic features and to derive useful information about the molecular structure of these NLO-phores. The effects of the donor/acceptor substitution in the electronic and molecular properties of the .π -conjugated spacer have been addressed. The effectiveness of the intramolecular charge transfer (ICT) has also been tested as a function of the nature of the end groups (i.e., electron-donating or electron-withdrawing capabilities).

scholarly journals Rational Design of TADF Polymers Using a Donor–Acceptor Monomer with Enhanced TADF Efficiency Induced by the Energy Alignment of Charge Transfer and Local Triplet Excited States

2016 ◽  
Vol 4 (5) ◽  
pp. 653-653 ◽  
Author(s):  
Roberto S. Nobuyasu ◽  
Zhongjie Ren ◽  
Gareth C. Griffiths ◽  
Andrei S. Batsanov ◽  
Przemyslaw Data ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Rational Design ◽  
Donor Acceptor ◽  
Triplet Excited States

scholarly journals Excited‐State Charge Transfer in Covalently Functionalized MoS 2 with a Zinc Phthalocyanine Donor–Acceptor Hybrid

2019 ◽  
Vol 58 (17) ◽  
pp. 5712-5717 ◽  
Author(s):  
Ruben Canton‐Vitoria ◽  
Habtom B. Gobeze ◽  
Vicente M. Blas‐Ferrando ◽  
Javier Ortiz ◽  
Youngwoo Jang ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Zinc Phthalocyanine ◽  
Donor Acceptor ◽  
State Charge

Wechselwirkungen in Kristallen, 88 [1 - 3] Donator/Akzeptor - Komplexe von Alkylbenzolen, Pyren oder Perylen mit Tetrahalogen-p-benzochinonen: Strukturen und Eigenschaften / Interactions in Crystals, 88 [1 -3] Donor/Acceptor Complexes of Alkylbenzenes, Pyrene or Perylene and Tetrahalogen-p-benzoquinones: Structures and Properties

1996 ◽  
Vol 51 (11) ◽  
pp. 1521-1537 ◽  
Author(s):  
Hans Bock ◽  
Mark Sievert ◽  
Holger Schödel ◽  
Markus Kleine
Keyword(s):  
Crystal Structure ◽  
Charge Transfer ◽  
Complex Formation ◽  
Excited States ◽  
Structure Data ◽  
Structural Changes ◽  
Crystal Structure Data ◽  
Reduction Potentials ◽  
Structures And Properties ◽  
Donor Acceptor

The following mixed-stack donor/acceptor complexes {D · · · A }∞ have been crystallized and their structures determined: { 1 ,2,4,5-tetramethylbenzene · · · tetrabromo-p -benzoquinone}∞ , {hexamethylbenzene · · · tetrabromo-p-benzoquinone}∞ , { ( 1 ,2 ,4,5-tetramethyl-benzene)2 · · · tetrachloro -p -benzoquinone}∞ , {pyrene · · · tetrafluoro-p-benzoquinone}∞ , {pyrene · · · tetrabromo-p-benzoquinone}∞ and {perylene · · · tetrabromo-p-benzoquinone}∞ . They exhibit an interesting lattice packing, especially the 2:1 tripeldecker sandwich of tetrachloro-p-benzoquinone, which crystallizes in a herringbone pattern. Their interplanar distances are around 340 pm, i. e. two van der Waals π radii. None of them , however, exhibits in neither the donor nor the acceptor components significant structural changes due to complex formation. Their colours range from orange-red to black in the crystal and to green in H2CCl2 solution. Their long-wavelengths charge transfer absorption maxim a correspond to a lowering in excitation energy of up to 2 eV relative to that of the components. The different charge transfer in the ground and excited states of the donor/acceptor complexes investigated is further discussed referring to data such as cyclovoltammetric reduction potentials as w ell as to results from semiempirical calculations based on the crystal structure data determined and including configuration interaction.

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