C═C, C≡C, and C═O Bond Activation by Coinage Metal Cations in ZSM-5 Zeolites: Quantitative Charge Transfer Resolution

2013 ◽  
Vol 117 (15) ◽  
pp. 7511-7518 ◽  
Author(s):  
Paweł Kozyra ◽  
Ewa Broclawik ◽  
Mariusz Paweł Mitoraj ◽  
Jerzy Datka
Keyword(s):  
Charge Transfer ◽  
Bond Activation ◽  
Metal Cations ◽  
Coinage Metal

scholarly journals Cation Sensing Capabilities of A Nitrophenyl Cinnamaldehyde Derivative

Molekul ◽  
2020 ◽  
Vol 15 (3) ◽  
pp. 191
Author(s):  
Venty Suryanti ◽  
Fajar Rakhman Wibowo ◽  
Ahmad Marzuki ◽  
Meiyanti Ratna Kumala Sari
Keyword(s):  
Charge Transfer ◽  
Organic Compound ◽  
Charge Density ◽  
Absorption Spectra ◽  
Color Change ◽  
Metal Cations ◽  
Colorimetric Sensing ◽  
Color Changes ◽  
Ligand Charge Transfer ◽  
Cation Sensing

The cationic chemosensor based on organic compound bearing an aminophenol moiety as a receptor for metal analyte and a cinnamaldehyde moiety as chromophoric fragment has been developed. In this work, we report the colorimetric sensing of nitrophenyl cinnamaldehyde derivative, namely methyl-3-(2-hidroxy-5-nitrophenyl amino)-3-phenylpropanoate, towards a variety of metal cations, such as Cu2+, Fe3+, Ni2+ and Zn2+. The cation sensing abilities of the sensor were observed for Cu2+and Fe3+ with a color change from colorless to pink and faint yellow, respectively, The characteristic UV-Vis spectra changes were observed upon addition of Cu2+and Fe3+ cations. The hypsochromic absorption spectra shifts were obtained, indicating the cations and sensor complexations had formed. A metal-to-ligand-charge-transfer (MLCT) had occurred and the charge density of the sensor changed resulting in appearance of new absorption peaks in the UV-Vis spectra and color changes of the sensor solution upon addition of the Cu2+and Fe3+.  

Adsorption mechanism of CO molecule on Al(111) surface: periodic DFT investigation

2018 ◽  
Vol 96 (12) ◽  
pp. 993-999 ◽  
Author(s):  
Chenhong Xu ◽  
Suqin Zhou ◽  
Jing Chen ◽  
Yuxiang Wang ◽  
Lei He
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Bond Activation ◽  
Aluminum Surface ◽  
Hollow Site ◽  
Functional Theory ◽  
Wide Range ◽  
Adsorption Of Co ◽  
Adsorption Energies

The adsorption mechanism of the CO molecule on Al(111) surface has been investigated systematically at the atom-molecule level by the method of periodic density functional theory. The adsorption energies, adsorption structures, charge transfer, and density of states have been calculated in a wide range of coverage. It is found that the hcp-hollow site is the energetically favorable site. A significant positive correlation has been found between the adsorption energy (Eads) and coverage. The adsorbed CO molecules are almost perpendicular on the surface with the C atom facing the surface. There is an obvious charge transfer from Al atoms to the C atom; the Al atoms that have interaction with the C atom offer the most charge. The 4σ, 1π, and 5σ molecular orbitals of CO are found to contribute to bonding with the Al. The charges filling in the 2π molecular orbital contribute to C–O bond activation. In conclusion, the passivation of aluminum surface and the activation of CO molecule occur simultaneously in the adsorption of CO on Al surface.

Mixed Electron–Proton Conductors Enable Spatial Separation of Bond Activation and Charge Transfer in Electrocatalysis

2019 ◽  
Vol 141 (28) ◽  
pp. 11115-11122 ◽  
Author(s):  
Bing Yan ◽  
Ryan P. Bisbey ◽  
Alexander Alabugin ◽  
Yogesh Surendranath
Keyword(s):  
Charge Transfer ◽  
Bond Activation ◽  
Spatial Separation ◽  
Proton Conductors

Complexation of Donor-Acceptor Substituted Aza-Crowns with Alkali and Alkaline Earth Metal Cations. Charge Transfer and Recoordination in Excited State

2015 ◽  
Vol 26 (2) ◽  
pp. 585-592 ◽  
Author(s):  
Valery V. Volchkov ◽  
Fedor E. Gostev ◽  
Ivan V. Shelaev ◽  
Viktor A. Nadtochenko ◽  
Svetlana N. Dmitrieva ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Alkaline Earth Metal ◽  
Donor Acceptor

Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon−Hydrogen Bond Activation

2009 ◽  
Vol 131 (33) ◽  
pp. 11686-11688 ◽  
Author(s):  
Daniel H. Ess ◽  
Robert J. Nielsen ◽  
William A. Goddard III ◽  
Roy A. Periana
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Transition State ◽  
Bond Activation ◽  
Carbon Hydrogen Bond Activation ◽  
State Charge
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