scholarly journals Reactivity of Copper(I) Complexes with Tripodal Ligands towards O2: Structures of a Precursor [L3CuI(NCCH3)](BF4), L3 = Tris(3-isopropyl-4,5-trimethylenepyrazolyl)methane and of its Oxidation Product [L3CuII(μ-OH)2CuIIL3](BF4)2 with Strong Antiferromagnetic Spin-Spin Coupling

2005 ◽  
Vol 631 (13-14) ◽  
pp. 2568-2574 ◽  
Author(s):  
Wolfgang Kaim ◽  
Christoph Titze ◽  
Thilo Schurr ◽  
Monika Sieger ◽  
Max Lawson ◽  
...  
Keyword(s):  
Oxidation Product ◽  
Spin Coupling ◽  
Tripodal Ligands ◽  
Spin Spin Coupling ◽  
Antiferromagnetic Spin

Spin Spin Interactions in Polynuclear Nickel(II) Complexes. a Magnetic and Structural Study of Binuclear Nickel(II) Complexes of Enolic 1,3,5-Triketonates

1986 ◽  
Vol 39 (8) ◽  
pp. 1249 ◽  
Author(s):  
PDW Boyd ◽  
KS Lee ◽  
M Zvagulis
Keyword(s):  
Marked Decrease ◽  
Nickel Complexes ◽  
Spin Coupling ◽  
Spin Interaction ◽  
Binuclear Copper ◽  
X Ray ◽  
Spin Interactions ◽  
Spin Spin Coupling ◽  
Antiferromagnetic Spin ◽  
Oxygen Bond

The bulk magnetic susceptibilities of the binuclear nickel(II) complexes of the 1,3,5-triketonates from diethyl (2-oxocyclopentane- 1,3-diyl) bisglyoxylate (H2ecg) (1) and diethyl 2,4,6-trioxoheptanedioate (H2decg) (2) have been measured over the temperature range 6-300 K. Antiferromagnetic spin-spin coupling is observed in each case with Neel temperatures in the range 45-65 K. The X-ray crystal structure of [Ni( ecg )( py )2]2.( py ) has been solved. The complex crystallizes with one pyridine of solvation in the space group Pī [a 10.507(1), b 13.384(1), c 9.992(1) Ǻ, α 103.004(9), β 115.867(9), β 86.857(10)°, Z = 1]. The molecule is binuclear with two coplanar triketonate dianions bridging the two six-coordinate nickel atoms through a di-μ-oxo linkage [Ni-Ob-Ni angle 102.0(1)°]. Two pyridine molecules and four triketonate oxygen atoms are bound to each nickel atoms. Magnetostructural correlations are presented in comparison with binuclear copper(II) 1,3,5-triketonates. The marked decrease in spin-spin interaction in the nickel complexes is attributed to increasing metal-bridging oxygen bond lengths that decrease the efficacy of the σ antiferromagnetic pathway xy||Ob||xy and contributions from the ferromagnetic xy||Ob||z2 pathway.

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

2021 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Rodolfo Goetze Fiorot ◽  
Luciano Morais Lião ◽  
Lucas Haidar Martorano ◽  
...  
Keyword(s):  
Natural Products ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nmr Parameters ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

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