Electrochemical, ESR and quantum chemical study of 1-substituted naphthalenes and their radical anions

2008 ◽  
Vol 21 (1) ◽  
pp. 73-78 ◽  
Author(s):  
N. V. Vasilieva ◽  
I. G. Irtegova ◽  
T. A. Vaganova ◽  
V. D. Shteingarts
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Radical Anions

Association of radical anions with alkali metal cations; II. Quantum-chemical study of the associates of glyoxal, nitrobenzene and fluorenone with lithium

1980 ◽  
Vol 45 (2) ◽  
pp. 351-359 ◽  
Author(s):  
Stanislav Miertuš ◽  
Ondrej Kyseľ ◽  
Pavol Mach
Keyword(s):  
Experimental Data ◽  
Quantum Chemical ◽  
Hyperfine Splitting ◽  
Ion Pairs ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Radical Anions ◽  
Alkali Metal Cations ◽  
Conjugated Molecules ◽  
Energy Ratios

Some radical anions (glyoxal, fluorenone and nitrobenzene) were investigated by the modified LHP method. The calculated effects of cations (in ion pairs) and the effect of the polarity of the medium on energy ratios, conformation, hyperfine splitting constants and electronic spectra in the systems agree well with the available experimental data. It seems that the proposed modified LHP method can be useful in the study of ion-radical systems derived from larger conjugated molecules.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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