Monte Carlo and molecular orbital study of solvent effect on the electronic structure and hyperfine coupling constants of the (CH3)2NO radical: the effect of electron transfer between the solute and solvent molecules

1998 ◽  
Vol 232 (1-2) ◽  
pp. 1-7 ◽  
Author(s):  
Toru Yagi ◽  
Hideto Takase ◽  
Kenji Morihashi ◽  
Osamu Kikuchi
Keyword(s):  
Electron Transfer ◽  
Monte Carlo ◽  
Electronic Structure ◽  
Solvent Effect ◽  
Molecular Orbital ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Molecular Orbital Study ◽  
Solvent Molecules

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.

E.P.R. studies of the anions of some peri-alkylnaphthalenes

1972 ◽  
Vol 25 (11) ◽  
pp. 2353 ◽  
Author(s):  
RFC Claridge ◽  
BM Peake
Keyword(s):  
Electron Spin Resonance ◽  
Molecular Orbital ◽  
Electron Spin ◽  
Hyperfine Coupling ◽  
Inductive Effect ◽  
Coupling Constants ◽  
Radical Anions ◽  
Hyperfine Coupling Constants ◽  
Spin Resonance ◽  
Aliphatic Substituent

The hyperfine coupling constants for the radical anions of 2,3-dihydro- phenalene (perinaphthane) and 7,8,9,l0-tetrahydrocyclohepta[de]naphthalene have been determined from analysis of the electron spin resonance spectra in solution. The results are compared with data from other mono- and di-peri- substituted naphthalenes. A simple H�ckel molecular orbital treatment is used to describe the inductive effect of the aliphatic substituent.

Intramolecular Hydrogen Bond Reverting the Solvent Effect on Phosphorus Hyperfine Coupling Constants of β-Phosphorylated Nitroxides

ChemPhysChem ◽  
2016 ◽  
Vol 17 (23) ◽  
pp. 3954-3963 ◽  
Author(s):  
Gérard Audran ◽  
Lionel Bosco ◽  
Paul Brémond ◽  
Teddy Butscher ◽  
Sylvain R. A. Marque ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solvent Effect ◽  
Intramolecular Hydrogen Bond ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Intramolecular Hydrogen
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