Dependence of the27Al and31P NMR chemical shifts in alumophosphates on the composition of the second coordination sphere

1987 ◽  
Vol 36 (10) ◽  
pp. 2169-2171 ◽  
Author(s):  
M. A. Fedotov ◽  
I. L. Mudrakovskii ◽  
V. M. Mastikhin ◽  
V. P. Shmachkova ◽  
N. S. Kotsarenko
Keyword(s):  
Coordination Sphere ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Second Coordination Sphere

Structure of the Second Coordination Sphere of Transition Metal Complexes. II. Substituted Anilines as Ligands

1971 ◽  
Vol 49 (8) ◽  
pp. 1218-1223 ◽  
Author(s):  
D. R. Eaton ◽  
H. O. Ohorodnyk ◽  
Linda Seville
Keyword(s):  
Coordination Sphere ◽  
Methylene Chloride ◽  
Chemical Shifts ◽  
Cobalt Complex ◽  
Cobalt Atom ◽  
Amino Group ◽  
Substituted Anilines ◽  
Second Coordination Sphere ◽  
Solvent Molecules

The role of substituted anilines as second coordination sphere ligands of cobalt(II) complexes has been investigated. Chemical shifts of the ligand nuclear magnetic resonance (n.m.r.) spectra arising from pseudo-contact interaction with the paramagnetic cobalt complex have been utilized for this purpose. It has been found that in each case the aniline preferentially occupies a position perpendicular to the three fold symmetry axis of the complex and tends to be aligned with the amino group directed towards the cobalt atom. Electron withdrawing substituents para to the amino group enhance the second coordination sphere binding and electron donating substituents diminish it. These results are consistent with the idea that the structure of the second coordination sphere is determined by electrostatic interaction with the negatively charged ligands comprising the first coordination sphere. There is competition between aniline molecules and solvent molecules for a position in the second sphere with the solvent competing with increasing effectiveness in the series carbon tetrachloride, benzene, and methylene chloride.

Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster

2020 ◽  
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Dynamic Effects ◽  
Nmr Chemical Shifts

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals Recent advances in metalloporphyrin-based catalyst design towards carbon dioxide reduction: from bio-inspired second coordination sphere modifications to hierarchical architectures

2020 ◽  
Vol 49 (8) ◽  
pp. 2381-2396 ◽  
Author(s):  
Philipp Gotico ◽  
Zakaria Halime ◽  
Ally Aukauloo
Keyword(s):  
Carbon Dioxide ◽  
Coordination Sphere ◽  
Three Dimensional ◽  
Carbon Dioxide Reduction ◽  
Catalyst Design ◽  
Recent Advances ◽  
Hierarchical Architectures ◽  
Second Coordination Sphere

The progress in CO2 reduction catalyst design was examined starting from simple metalloporphyrin structures and progressing to three-dimensional active architectures.

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