Electronic structure calculations of vitamin E analogues: A model for calculated geometries, hyperfine coupling constants, reaction enthalpies (ΔHr) and relative bond dissociation enthalpies (ΔBDE)

2007 ◽  
Vol 811 (1-3) ◽  
pp. 249-254 ◽  
Author(s):  
Nakul K. Singh ◽  
Patrick J. O’Malley ◽  
Paul L.A. Popelier
Keyword(s):  
Electronic Structure ◽  
Vitamin E ◽  
Hyperfine Coupling ◽  
Electronic Structure Calculations ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Bond Dissociation ◽  
Structure Calculations

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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