scholarly journals Charge transfer in DHICA eumelanin-like oligomers: role of hydrogen bonds

2020 ◽  
Vol 56 (72) ◽  
pp. 10481-10484 ◽  
Author(s):  
Arpan Choudhury ◽  
Debashree Ghosh
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Building Blocks ◽  
Transfer Properties

The building blocks of eumelanin can be used as versatile material with enhanced charge transfer properties.

scholarly journals On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

2021 ◽  
Author(s):  
Andrés Henao Aristizàbal ◽  
Yomna Gohar ◽  
René Whilhelm ◽  
Thomas D. Kühne
Keyword(s):  
Hydrogen Bond ◽  
Free Energy ◽  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Alder Reaction ◽  
Free Energy Calculations ◽  
Diels Alder ◽  
Diels Alder Reaction

Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions.

The role of the anion in the charge transfer properties of mixed-valent biferrocene

2018 ◽  
Vol 483 ◽  
pp. 39-43 ◽  
Author(s):  
J. Matthäus Speck ◽  
Marcus Korb ◽  
Alexander Hildebrandt ◽  
Heinrich Lang
Keyword(s):  
Charge Transfer ◽  
Transfer Properties

The role of CH–π interaction in the charge transfer properties in tris(8-hydroxyquinolinato)aluminium(iii)

2011 ◽  
Vol 13 (46) ◽  
pp. 20704 ◽  
Author(s):  
Bo-Chao Lin ◽  
Cheu-Pyeng Cheng ◽  
Zhi-Qiang You ◽  
Chao-Ping Hsu
Keyword(s):  
Charge Transfer ◽  
Transfer Properties

scholarly journals On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

2021 ◽  
Author(s):  
Andrés Henao Aristizàbal ◽  
Yomna Gohar ◽  
René Whilhelm ◽  
Thomas D. Kühne
Keyword(s):  
Hydrogen Bond ◽  
Free Energy ◽  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Alder Reaction ◽  
Free Energy Calculations ◽  
Diels Alder ◽  
Diels Alder Reaction

Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions.

The role of intermolecular interactions in regulating the thermally activated delayed fluorescence and charge transfer properties: a theoretical perspective

2020 ◽  
Vol 8 (25) ◽  
pp. 8601-8612 ◽  
Author(s):  
Jianzhong Fan ◽  
Yuchen Zhang ◽  
Yuying Ma ◽  
Yuzhi Song ◽  
Lili Lin ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Theoretical Perspective ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Organic Light ◽  
Transfer Properties

Thermally activated delayed fluorescence (TADF) materials show promising applications in organic light-emitting diodes (OLEDs).

Dynamic adjustment of emission from both singlets and triplets: the role of excited state conformation relaxation and charge transfer in phenothiazine derivates

2021 ◽  
Author(s):  
Weidong Qiu ◽  
Xinyi Cai ◽  
Mengke Li ◽  
Liangying Wang ◽  
Yanmei He ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Dynamic Adjustment ◽  
Twisted Intramolecular Charge Transfer

Dynamic adjustment of emission behaviours by controlling the extent of twisted intramolecular charge transfer character in excited state.

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