Intramolecular electron transfer in Cu(ii) complexes with aryl-imidazo-1,10-phenanthroline derivatives: experimental and quantum chemical calculation studies

2019 ◽  
Vol 43 (6) ◽  
pp. 2817-2827 ◽  
Author(s):  
Olga A. Fedorova ◽  
Nikolay E. Shepel ◽  
Sergey D. Tokarev ◽  
Elena V. Lukovskaya ◽  
Yulia A. Sotnikova ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Intramolecular Electron Transfer ◽  
Chemical Calculation

First observation of Cu(ii)–Cu(i) autoreduction in complex with aryl-imidazo-1,10-phenanthroline derivatives.

Quantum chemical calculation of electron transfer at metal/polymer interfaces

2010 ◽  
Vol 21 (4) ◽  
pp. 500-505 ◽  
Author(s):  
Yoshiyuki Shirakawa ◽  
Naoto Ii ◽  
Mikio Yoshida ◽  
Ryusuke Takashima ◽  
Atsuko Shimosaka ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Polymer Interfaces ◽  
Chemical Calculation ◽  
Metal Polymer

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

scholarly journals Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 442
Author(s):  
Oleg V. Mikhailov
Keyword(s):  
Guest Editor ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Structure ◽  
Metal Clusters ◽  
Chemical Calculation ◽  
Special Issue

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure [...]

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