scholarly journals INVESTIGATION OF THE STRUCTURE OF THE HYDRATED ELECTRON BASED ON UNPAIRED ELECTRON DENSITIES CALCULATED BY THE INDO METHOD.

1972 ◽  
Author(s):  
C. M.L. Kerr ◽  
F. Williams
Keyword(s):  
Unpaired Electron ◽  
Hydrated Electron ◽  
Indo Method ◽  
Electron Densities

Topology of the Effectively Paired and Unpaired Electron Densities for Complex Bonding Patterns: The Three-Center Two-Electron Bonding Case

2009 ◽  
Vol 5 (8) ◽  
pp. 2030-2043 ◽  
Author(s):  
Rosana M. Lobayan ◽  
Roberto C. Bochicchio ◽  
Alicia Torre ◽  
Luis Lain
Keyword(s):  
Unpaired Electron ◽  
Electron Densities ◽  
Bonding Patterns

ESR study of anion radicals produced in cathodic reduction of 2-furfural derivatives

1979 ◽  
Vol 44 (3) ◽  
pp. 762-772 ◽  
Author(s):  
Andrej Staško ◽  
Peter Pelikán ◽  
František Tomanovič ◽  
Viliam Pätoprstý
Keyword(s):  
Nitrogen Atom ◽  
Nitro Group ◽  
Spin Density ◽  
Unpaired Electron ◽  
Indo Method ◽  
Hammett Constants ◽  
Half Wave ◽  
The Individual ◽  
Maximum Spin ◽  
Anion Radicals

Furfural and its derivatives are reduced reversibly to the corresponding anion radicals during polarography in dimethylformamide. These radicals have been studied by ESR, and analysis of their spectra has been carried out. The calculated splitting constants and half-wave potentials (INDO method) agree well with the experiment. The maximum spin density of the unpaired electron has been found for the aldehydic proton of the furfural anion (aH = 1.01 mT), the values for the remaining protons of furane ring being smaller (aH3 = 0.115 mT, aH4 = 0.49 mT, and aH5 = 0.64 mT). Introduction of nitro group in 5 position of furfural results in a marked shift of spin density of the nitrogen atom (aN = 0.533 mT) and decrease of density at the aldehydic proton (aH = 0.334 mT). Chenges of half-wave potentials of the individual furfural derivatives correlate well with changes in the respective Hammett constants of the substituents.

Electronic aspects of the chlorination of 2,4-dichloropentane as a model for the study of the chlorination of poly(vinyl chloride)

1980 ◽  
Vol 45 (2) ◽  
pp. 376-385
Author(s):  
Miroslav Bárta ◽  
Rudolf Lukáš ◽  
Miloslav Kolínský
Keyword(s):  
Quantum Chemical ◽  
Interatomic Bond ◽  
Frontier Orbital ◽  
Indo Method ◽  
Electron Densities ◽  
Total Electron ◽  
H Nmr ◽  
Poly Vinyl Chloride ◽  
Orbital Electron ◽  
Spin Densities

The semiempirical quantum chemical method CNDO/2 was used in the calculation of the electronic structure of TT and GG conformers of d,1-2,4-dichloropentane and TG' conformer of meso-2,4-dichloropentane. Relative stability of their model conformations was determined and compared with data of 1H-NMR spectroscopy. The TT conformer of d,l-2,4-dichloropentane was found to possess the highest stability. The chlorination mechanism of 2,4-dichloropentane was discussed using the knowledge of the total electron densities on atoms, frontier orbital electron densities and interatomic bond indices. The INDO method was employed to calculate the spin densities of stereoisomers of 2,4-dichloropentane. Results thus obtained led to a conclusion that the reactivity of monocarbon groups in the chlorination of 2,4-dichloropentane decreased in the order CH3-> -CH2-> -CHCl-.

scholarly journals Fourier projections of unpaired electron densities

1963 ◽  
Vol 16 (3) ◽  
pp. 174-177 ◽  
Author(s):  
S. J. Pickart
Keyword(s):  
Unpaired Electron ◽  
Electron Densities

Magnetic Moments and Unpaired-Electron Densities in CoPt3

1966 ◽  
Vol 143 (2) ◽  
pp. 365-372 ◽  
Author(s):  
F. Menzinger ◽  
A. Paoletti
Keyword(s):  
Unpaired Electron ◽  
Magnetic Moments ◽  
Electron Densities

Bond Orders and Their Relationships with Cumulant and Unpaired Electron Densities

2003 ◽  
Vol 107 (1) ◽  
pp. 127-130 ◽  
Author(s):  
Alicia Torre ◽  
Luis Lain ◽  
Roberto Bochicchio
Keyword(s):  
Unpaired Electron ◽  
Bond Orders ◽  
Electron Densities

Electron-Radiation Effects on the AC and DC Electrical Properties and Unpaired Electron Densities of Three Aerospace Polymers

1986 ◽  
Vol 33 (6) ◽  
pp. 1390-1395 ◽  
Author(s):  
Sheila Ann T. Long ◽  
Edward R. Long ◽  
Heidi R. Ries ◽  
Wynford L. Harries
Keyword(s):  
Electrical Properties ◽  
Unpaired Electron ◽  
Radiation Effects ◽  
Electron Radiation ◽  
Electron Densities ◽  
Dc Electrical Properties

scholarly journals How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen

2017 ◽  
Vol 19 (29) ◽  
pp. 19225-19233 ◽  
Author(s):  
Max Pinheiro ◽  
Luiz F. A. Ferrão ◽  
Fernanda Bettanin ◽  
Adélia J. A. Aquino ◽  
Francisco B. C. Machado ◽  
...  
Keyword(s):  
Unpaired Electron ◽  
Chemical Doping ◽  
Electron Densities

Strong modulation of the biradical character of acenes with dopant positions is demonstrated by tracking the unpaired electron densities.

EFFECT OF THE ION MOTION AT LOW ELECTRON DENSITIES ON THE PROFILES OF THE LINES 4471 Å AND 4922 Å OF HeI

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-81-C7-82
Author(s):  
C. Fleurier ◽  
G. Coulaud ◽  
J. Chapelle
Keyword(s):  
Electron Densities ◽  
Ion Motion
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