Antiferromagnetic Co-Gd Interactions in a Tetranuclear [CoGd]2 Complex with Low-Spin Square-Planar Co Ions - Role of the Singly Occupied 3d Co Magnetic Orbital

2011 ◽  
Vol 2011 (17) ◽  
pp. 2653-2656 ◽  
Author(s):  
Verónica Gómez ◽  
Laure Vendier ◽  
Montserrat Corbella ◽  
Jean-Pierre Costes
Keyword(s):  
Square Planar ◽  
Magnetic Orbital

The Role of π−π Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies

2001 ◽  
Vol 20 (20) ◽  
pp. 4178-4184 ◽  
Author(s):  
Alessandra Magistrato ◽  
Paul S. Pregosin ◽  
Alberto Albinati ◽  
Ursula Rothlisberger
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Palladium Complexes ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Square Planar

Analogy between the Cu K-edge XAS and 2p XPS spectra of the square planar cuprates: role of the photoelectron and its symmetry

1993 ◽  
Vol 62 (1-2) ◽  
pp. 167-184 ◽  
Author(s):  
H. Tolentino ◽  
M. Medarde ◽  
A. Fontaine ◽  
F. Baudelet ◽  
E. Dartyge
Keyword(s):  
Xps Spectra ◽  
Square Planar

scholarly journals Role of square planar coordination in the magnetic properties of Na4IrO4

2017 ◽  
Vol 96 (20) ◽  
Author(s):  
Xing Ming ◽  
Carmine Autieri ◽  
Kunihiko Yamauchi ◽  
Silvia Picozzi
Keyword(s):  
Magnetic Properties ◽  
Square Planar

scholarly journals Role of the Metal Center in the Modulation of the Aggregation Process of Amyloid Model Systems by Square Planar Complexes Bearing 2-(2'-pyridyl)benzimidazole Ligands

2019 ◽  
Vol 12 (4) ◽  
pp. 154 ◽  
Author(s):  
Florio ◽  
Iacobucci ◽  
Ferraro ◽  
Mansour ◽  
Morelli ◽  
...  
Keyword(s):  
Metal Center ◽  
Model Systems ◽  
Ionization Mass ◽  
Aggregation Process ◽  
Binding Assays ◽  
Metal Compounds ◽  
Aggregation Propensity ◽  
Square Planar ◽  
Square Planar Complexes

The effect of analogue Pd(II)-, Pt(II)-, and Au(III) compounds featuring 2-(2’-pyridyl)benzimidazole on the aggregation propensity of amyloid-like peptides derived from Aβ and from the C-terminal domain of nucleophosmin 1 was investigated. Kinetic profiles of aggregation were evaluated using thioflavin binding assays, whereas the interactions of the compounds with the peptides were studied by UV-Vis absorption spectroscopy and electrospray ionization mass spectrometry. The results indicate that the compounds modulate the aggregation of the investigated peptides using different mechanisms, suggesting that the reactivity of the metal center and the physicochemical properties of the metals (rather than those of the ligands and the geometry of the metal compounds) play a crucial role in determining the anti-aggregation properties.

The crucial role of chelate-chelate stacking interactions in the crystal structure of a square planar copper(II) complex

2017 ◽  
Vol 1127 ◽  
pp. 355-360 ◽  
Author(s):  
Subrata Jana ◽  
Samim Khan ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Crystal Structure ◽  
Crucial Role ◽  
Stacking Interactions ◽  
Square Planar

scholarly journals Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

2015 ◽  
Vol 17 (38) ◽  
pp. 24944-24955 ◽  
Author(s):  
Jan Vícha ◽  
Jan Novotný ◽  
Michal Straka ◽  
Michal Repisky ◽  
Kenneth Ruud ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Square Planar ◽  
Relativistic Treatment ◽  
Planar Transition ◽  
Chemical Shift Calculations

The role of various factors (geometry, solvent, relativistic treatment, functional) influencing the relativistic NMR chemical shift calculations for square-planar transition-metal complexes.

scholarly journals Identifying the correct d-block element with aspherical scattering factors

2014 ◽  
Vol 70 (a1) ◽  
pp. C1346-C1346 ◽  
Author(s):  
Birger Dittrich ◽  
Herbert Roesky ◽  
Amit Singh ◽  
Navdeep Sidhu
Keyword(s):  
Periodic Table ◽  
X Ray Diffraction ◽  
Figures Of Merit ◽  
Valence Electron Density ◽  
Square Planar ◽  
Correct Assignment ◽  
Related Approach ◽  
Chemical Knowledge ◽  
Electron Deficiency

"Element assignment in single-crystal X-ray diffraction (XRD) is based on the number of electrons of a particular atom, so that neighboring elements in the periodic table are often hard to distinguish. 3d-block carbene complexes, e.g. [1], provide examples where the situation is even worse: use of the independent-atom model (IAM) leads to significantly better figures of merit for the element left to the correct one in the periodic table, and the element can hence not be identified by XRD using the IAM without prior chemical knowledge. This is readily explained by the characteristics of the ligand, which can cause electron-deficiency at the metal center. Hence Cu instead of Zn gives a significantly better fit to the diffraction data in the IAM in our example, although the heavier element is unambiguously present. Rearrangements in the aspherical valence electron-density distribution (EDD) hence forbid to reliably distinguish and to correctly identify the metal atom in such coordination compounds with conventional methodology, whereas aspherical scattering factors allow a correct assignment. These findings clearly illustrate the need to sometimes go beyond ""spherical-atoms"". We show how ""whole molecule"" aspherical scattering factors derived from theoretical computations within the Hansen/Coppens mutlipole model EDD description [2a] can be successfully used in least-squares refinement. A related approach is Hirshfeld-atom refinement [2b], but for network structures, disordered molecules and those with atoms on special positions this approach is not always technically feasible. The suggested modeling procedure is based on the invariom database [3] and its capability to predict quantum chemical X-H bond distances involving hydrogen, and is amenable to d-block compounds where all-electron calculations are possible. Due to the important role of aspherical EDD in the vicinity of the central atom we expect that similar behavior will occur in linear and square-planar, but not in tetrahedral and octahedral coordination."

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