Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

2019 ◽  
Vol 150 (12) ◽  
pp. 124102 ◽  
Author(s):  
Tommaso Giovannini ◽  
Piero Lafiosca ◽  
Balasubramanian Chandramouli ◽  
Vincenzo Barone ◽  
Chiara Cappelli
Keyword(s):  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Electrostatic Effects ◽  
Hyperfine Coupling Constants ◽  
Reliable Computation

Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

1996 ◽  
Vol 104 (2) ◽  
pp. 629-635 ◽  
Author(s):  
Berta Fernández ◽  
Ove Christiansen ◽  
Ota Bludsky ◽  
Poul Jo/rgensen ◽  
Kurt V. Mikkelsen
Keyword(s):  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Solvated Molecules

VIVO Versus VIVComplex Formation by Tridentate (O, Narom, O) Ligands: Prediction of Geometry, EPR51V Hyperfine Coupling Constants, and UV–Vis Spectra

2013 ◽  
Vol 52 (9) ◽  
pp. 5260-5272 ◽  
Author(s):  
Luisa Pisano ◽  
Katalin Várnagy ◽  
Sarolta Timári ◽  
Kaspar Hegetschweiler ◽  
Giovanni Micera ◽  
...  
Keyword(s):  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

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.

Electronic Structure of Pseudotetrahedral Copper(II) Schiff Base Complexes

1977 ◽  
Vol 32 (5) ◽  
pp. 551-561 ◽  
Author(s):  
John R. Wasson ◽  
H. Wayne Richardson ◽  
William E. Hatfield
Keyword(s):  
Electronic Structure ◽  
Schiff Base ◽  
Schiff Bases ◽  
Opposite Direction ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Schiff Base Complexes ◽  
Hyperfine Coupling Constants ◽  
Structure Correlations

Copper(II) complexes with the Schiff bases formed by condensing t-butyl-, isopropyl-, cyclohexyl- and diphenylmethylamines with salicylaldehyde and 3-methoxy- and 5-nitrosalicyl-aldehyde have been prepared and characterized. The isotropic nuclear hyperfine coupling constants increase in the order t-butyl < isopropyl < cyclohexyl < diphenylmethyl for the N-substituents in the three series of complexes while isotropic g-values increased in the opposite direction. Spectra structure correlations were examined and discussed.

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