Host-Guest Interactions Induced Emission Enhancement of Amphiphilic AIEgens: A Computational Study

2021 ◽  
Author(s):  
Junfang Yang ◽  
Qian Peng ◽  
Rui-De Xue ◽  
Xiaoyan Zheng ◽  
Ze-Sheng Li
Keyword(s):  
Computational Study ◽  
Supramolecular Systems ◽  
Aggregation Induced Emission ◽  
Vital Importance ◽  
Emission Enhancement

To achieve the efficient and precise regulation of aggregation-induced emission in supramolecular systems, revealing the role of host-guest interactions in AIEgens is of vital importance. Using the theoretical protocol that...

Blue-shifted aggregation-induced enhancement of a Sn(iv) fluoride complex: the role of fluorine in luminescence enhancement

2020 ◽  
Vol 56 (67) ◽  
pp. 9648-9650
Author(s):  
Wooseok Ki ◽  
Kathleen Ngo ◽  
Phalguni Ghosh ◽  
Boris Averkiev ◽  
Gordan T. Reeves ◽  
...  
Keyword(s):  
Luminescence Enhancement ◽  
Aggregation Induced Emission ◽  
Fluoride Complex ◽  
Emission Efficiency ◽  
Emission Enhancement

A fluorinated Sn(iv) complex not only significantly enhances the emission efficiency, but also exhibits blue-shifted aggregation-induced emission enhancement (AIEE) properties.

Perfluorophenyl‐Perfluorophenyl Stacking‐Promoted Aggregation‐Induced Emission Enhancement of Crystalline 5‐Aryloxy‐3 H ‐Indole

2021 ◽  
Author(s):  
Kazumasa Funabiki ◽  
Kengo Yamada ◽  
Hisaki Matsueda ◽  
Yuta Arisawa ◽  
Tomohiro Agou ◽  
...  
Keyword(s):  
Aggregation Induced Emission ◽  
Emission Enhancement

scholarly journals The Activating Effect of Strong Acid for Pd-Catalyzed Directed C–H Activation by Concerted Metalation-Deprotonation Mechanism

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4083
Author(s):  
Heming Jiang ◽  
Tian-Yu Sun
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Energy Barrier ◽  
Computational Study ◽  
Strong Acid ◽  
Activation Energy Barrier ◽  
Pd Catalysts ◽  
Acid Ligand ◽  
Strong Acids

A computational study on the origin of the activating effect for Pd-catalyzed directed C–H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C–H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C–H bond are vital to the overall C–H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C–H activation.

scholarly journals Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation

Antioxidants ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1024
Author(s):  
Sebastien Dupont ◽  
Paul Fleurat-Lessard ◽  
Richtier Gonçalves Cruz ◽  
Céline Lafarge ◽  
Cédric Grangeteau ◽  
...  
Keyword(s):  
Computational Study ◽  
Antioxidant Properties ◽  
Beneficial Effects ◽  
Tert Butyl Hydroperoxide ◽  
Resistance To Oxidation ◽  
Specific Accumulation ◽  
The Subject

Although the functions and structural roles of sterols have been the subject of numerous studies, the reasons for the diversity of sterols in the different eukaryotic kingdoms remain unclear. It is thought that the specificity of sterols is linked to unidentified supplementary functions that could enable organisms to be better adapted to their environment. Ergosterol is accumulated by late branching fungi that encounter oxidative perturbations in their interfacial habitats. Here, we investigated the antioxidant properties of ergosterol using in vivo, in vitro, and in silico approaches. The results showed that ergosterol is involved in yeast resistance to tert-butyl hydroperoxide and protects lipids against oxidation in liposomes. A computational study based on quantum chemistry revealed that this protection could be related to its antioxidant properties operating through an electron transfer followed by a proton transfer mechanism. This study demonstrates the antioxidant role of ergosterol and proposes knowledge elements to explain the specific accumulation of this sterol in late branching fungi. Ergosterol, as a natural antioxidant molecule, could also play a role in the incompletely understood beneficial effects of some mushrooms on health.

scholarly journals Pyrene-Fused Hexaarylbenzene Luminogens: Synthesis, Characterization, and Aggregation-Induced Emission Enhancement

2021 ◽  
pp. 109452
Author(s):  
Chuan-Zeng Wang ◽  
Ze-Dong Yu ◽  
Wen-Xuan Zhao ◽  
Kai Yang ◽  
Yuki Noda ◽  
...  
Keyword(s):  
Aggregation Induced Emission ◽  
Emission Enhancement

scholarly journals A new approach about the digestion of fibers by ruminants

2013 ◽  
Vol 14 (2) ◽  
pp. 382-395 ◽  
Author(s):  
Leonardo Marmo Moreira ◽  
Fernando de Paula Leonel ◽  
Ricardo Augusto Mendonça Vieira ◽  
José Carlos Pereira
Keyword(s):  
Relevant Literature ◽  
Decisive Role ◽  
Supramolecular Systems ◽  
Animal Science ◽  
New Approach ◽  
Feed Resources ◽  
Stable Clusters ◽  
Metallic Cations ◽  
Animal Sciences

The decisive role of metallic cations in the formation of supramolecular clusters involving lignin, cellulose, and hemi-cellulose and its relationship to energy losses in ruminants associated with fibrous feed resources is still not well understood. Indeed, interactions between lignin, cellulose and metallic cations generate highly stable clusters that significantly decrease the capability of cellulase to break bonds between sugar units in order to facilitate the absorption of a great quantity of cellulose, which is ingested by ruminants as forage. Furthermore, several metallic cations cannot be absorbed as a consequence of the formation of coordinated ligations with the oxygen atoms of the lignocellulosic cluster. The loss of lignocellulose-metal clusters by ruminants is responsible for a substantial waste of nutrients, which is a significant problem in animal science. Moreover, the chemical structure of these relevant supramolecular systems is poorly understood. In the present review, we discussed this topic in detail in reference to relevant literature from the chemical and animal sciences in order to analyze the perspectives associated with the improvement of nutritional absorption from feed resources by ruminants.

Schiff base modified α-cyanostilbene derivative with aggregation-induced emission enhancement characteristics for Hg2+ detection

2014 ◽  
Vol 202 ◽  
pp. 209-216 ◽  
Author(s):  
Gaobin Zhang ◽  
Aixiang Ding ◽  
Yao Zhang ◽  
Longmei Yang ◽  
Lin Kong ◽  
...  
Keyword(s):  
Schiff Base ◽  
Aggregation Induced Emission ◽  
Emission Enhancement
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