Hyperfine Coupling Constants of the Mu-t-Butyl Radical in NaY and USY Compared with Similar Data in the Bulk and with Ab Initio Theory

2013 ◽  
Vol 117 (32) ◽  
pp. 16523-16539 ◽  
Author(s):  
Donald G. Fleming ◽  
Donald J. Arseneau ◽  
Michael D. Bridges ◽  
Ya Kun Chen ◽  
Yan Alexander Wang
Keyword(s):  
Ab Initio ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Similar Data ◽  
Hyperfine Coupling Constants ◽  
Ab Initio Theory ◽  
Butyl Radical

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.

ab initio CALCULATIONS OF EQUILIBRIUM GEOMETRY AND HYPERFINE COUPLING CONSTANTS OF CATION CH2CO+

1986 ◽  
Vol 2 (03) ◽  
pp. 249-253
Author(s):  
Yu Jianguo ◽  
◽  
Huang Mingbao ◽  
Liu Ruozhuang
Keyword(s):  
Ab Initio ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Equilibrium Geometry ◽  
Hyperfine Coupling Constants

Ab initio calculation of the hyperfine coupling constants in B2

1989 ◽  
Vol 91 (2) ◽  
pp. 1072-1078 ◽  
Author(s):  
Ian Carmichael
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

Ab initio UHF calculations of hyperfine coupling constants

1970 ◽  
Vol 4 (8) ◽  
pp. 505-506 ◽  
Author(s):  
T.A. Claxton ◽  
D. McWilliams ◽  
N.A. Smith
Keyword(s):  
Ab Initio ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

scholarly journals Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl- 2

1990 ◽  
Vol 69 (3) ◽  
pp. 549-557 ◽  
Author(s):  
S.P. Karna ◽  
Friedrich Grein ◽  
B. Engels ◽  
S.D. Peyerimhoff
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Ground State ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Interaction Studies ◽  
State Potential
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