scholarly journals General cooperative effects of single atom ligands on a metal: a195Pt NMR chemical shift as a function of coordinated halido ligands’ ionic radii overall sum

2015 ◽  
Vol 44 (35) ◽  
pp. 15377-15381 ◽  
Author(s):  
M. Benedetti ◽  
F. de Castro ◽  
D. Antonucci ◽  
P. Papadia ◽  
F. P. Fanizzi
Keyword(s):  
Chemical Shift ◽  
Linear Relationship ◽  
Single Atom ◽  
Nmr Chemical Shift ◽  
Ionic Radii ◽  
Cooperative Effects ◽  
Nmr Signals

An inverse linear relationship between the experimentally observed195Pt NMR signals and the overall sum of coordinated halido X ligands’ ionic radii was discovered in Pt(ii) and Pt(iv) complexes.

73Ge, 119Sn and 207Pb: general cooperative effects of single atom ligands on the NMR signals observed in tetrahedral [MXnY4−n] (M = Ge, Sn, Pb; 1 ≤ n ≤ 4; X, Y = Cl, Br, I) coordination compounds of heavier XIV group elements

2017 ◽  
Vol 46 (9) ◽  
pp. 2855-2860 ◽  
Author(s):  
M. Benedetti ◽  
F. De Castro ◽  
F. P. Fanizzi
Keyword(s):  
Linear Relationship ◽  
Coordination Compounds ◽  
Chemical Shifts ◽  
Single Atom ◽  
Ionic Radii ◽  
Nmr Chemical Shifts ◽  
Cooperative Effects ◽  
Nmr Signals

An inverse linear relationship between 73Ge, 119Sn and 207Pb NMR chemical shifts and the sum of ionic radii of coordinated halides has been found in [MXnYm] (M = Ge, Sn, Pb; n + m = 4; X, Y = Cl, Br, I) compounds.

scholarly journals Predicting Co-59 NMR Chemical Shit using the NMR-DKH Basis Sets

2020 ◽  
Author(s):  
Matheus G. R. Gomes ◽  
Hélio F. dos Santos ◽  
Diego F. S. Paschoal
Keyword(s):  
Chemical Shift ◽  
Model Systems ◽  
Basis Set ◽  
Basis Sets ◽  
Active Nucleus ◽  
Relative Deviation ◽  
Nmr Chemical Shift ◽  
Absolute Deviation ◽  
Nmr Signals ◽  
Computational Protocol

The cobalt-59 nucleus is an NMR active nucleus with the nuclear spin I = 7/2 and has a natural abundance of 100 %. It is an important nucleus because it has ease of detectable NMR signals both liquid and solid-state. The Co-59 NMR chemical shift range is one of the largest known in NMR spectroscopy, spanning some 18,000 ppm or more. However, Co-59 NMR is an extremely sensitive technique to external factors such as pressure, temperature, and others. Therefore, predicting Co-59 NMR chemical shift might be useful to assist experimentalists in the structural characterization. In the present study, we propose a new NMR-DKH basis set for Co atom to predict NMR chemical shift in Co complexes. Besides, we proposed a computational protocol (Functional DFT/Co basis set/Ligands basis set) for the prediction of the structure and, later, for the prediction of the Co-59 NMR chemical shift using 6 Co complexes as model systems. The results show that the computational protocol (NMR/structure) GIAO-B3LYP/NMR-DKH/IEF-PCM(UFF)//CAM-B3LYP/LANL2DZ/jorge-DZP/IEF-PCM(UFF) presents a mean relative deviation (DRM) of 1.48% for the structure, a mean absolute deviation (MAD) of 101 ppm and a DRM of 1.2% for the Co-59 chemical shift. Finally, the protocol was corrected by a linear regression model giving a MAD and MRD of 57 ppm and 0.7%, respectively.

NMR effective radius of hydrogen in XIV group hydrides evaluated by NMR spectroscopy

2017 ◽  
Vol 46 (41) ◽  
pp. 14094-14097 ◽  
Author(s):  
M. Benedetti ◽  
F. De Castro ◽  
A. Ciccarese ◽  
F. P. Fanizzi
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Chemical Shifts ◽  
Effective Radius ◽  
Nmr Chemical Shift ◽  
Ionic Radii ◽  
Nmr Chemical Shifts

In the [ABrnIm] (A = C, Si, Ge, Sn; n + m = 4) compounds, with the heavier halido ligands bonded to the central IV group elements, the 13C, 29Si, 73Ge and 119Sn NMR chemical shifts were found to be linearly related to the bonded halides ionic radii overall sum, ∑(rh). The 207Pb NMR chemical shift of the unstable [PbH4] hydride could be calculated.

Tris(trimethylsilyl)methane as an internal13C NMR chemical shift thermometer

1998 ◽  
Vol 36 (S1) ◽  
pp. S118-S124 ◽  
Author(s):  
William H. Sikorski ◽  
Aaron W. Sanders ◽  
Hans J. Reich
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift
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