Ab initio study of the vibrational dependence of hyperfine coupling constants in the methyl, silyl, and formaldehyde anion radicals

1980 ◽  
Vol 72 (12) ◽  
pp. 6390-6397 ◽  
Author(s):  
Y. Ellinger ◽  
F. Pauzat ◽  
V. Barone ◽  
J. Douady ◽  
R. Subra
Keyword(s):  
Ab Initio ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Ab Initio Study ◽  
Hyperfine Coupling Constants ◽  
Methyl Silyl ◽  
Anion Radicals

scholarly journals Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2685 ◽  
Author(s):  
Weihua Wang ◽  
Wenling Feng ◽  
Wenliang Wang ◽  
Ping Li
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Ab Initio Molecular Dynamics ◽  
Hyperfine Coupling Constants ◽  
Dynamics Simulations ◽  
Ch Radical

To explore the potential reactivity of the methylidyne radical (CH) toward 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the reaction mechanism between them has been systematically investigated employing the density functional theory (DFT) and ab initio molecular dynamics simulations. The relevant thermodynamic and kinetic parameters in the possible reaction pathways have been discussed as well as the IR spectra and hyperfine coupling constants (hfcc’s) of the major products. Different from the reaction of the CH radical with 2,3,7,8-tetrachlorodibenzofuran, CH radical can attack all the C-C bonds of TCDD to form an initial intermediate barrierlessly via the cycloaddition mechanism. After then, the introduced C-H bond can be further inserted into the C-C bond of TCDD, resulting in the formation of a seven-membered ring structure. The whole reactions are favorable thermodynamically and kinetically. Moreover, the major products have been verified by ab initio molecular dynamics simulations. The distinct IR spectra and hyperfine coupling constants of the major products can provide some help for their experimental detection and identification. In addition, the reactivity of the CH radical toward the F- and Br-substituted TCDDs has also been investigated. Hopefully, the present findings can provide new insights into the reactivity of the CH radical in the transformation of TCDD-like dioxins.

A Paramagnetic Resonance Study of Unhindered Biphenyl Anion Radicals (III)

1971 ◽  
Vol 49 (21) ◽  
pp. 3529-3535 ◽  
Author(s):  
F. C. Adam ◽  
C. R. Kepford
Keyword(s):  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Correlation Diagram ◽  
Radical Anions ◽  
Paramagnetic Resonance ◽  
Hyperfine Coupling Constants ◽  
Anion Radicals

The radical anions of biphenyl and some of its bridged derivatives have been studied by e.s.r. It is found that the proton hyperfine coupling constants change monotonically through the series of radical anions derived from biphenyl, 9,10-dihydrophenanthrene, fluorene, dibenzothiophene, and dibenzofuran. Deuterations have been carried out for the latter two compounds and the hyperfine coupling constants are assigned to specific positions in these anions. The data are displayed in the form of a correlation diagram from which assignments for other bridged biphenyl anions can be made.

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