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.

CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

2017 ◽  
Vol 19 (43) ◽  
pp. 29068-29076 ◽  
Author(s):  
Yu-Te Chan ◽  
Ming-Kang Tsai
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Co2 Reduction ◽  
Functional Theory ◽  
Square Planar ◽  
Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

Kinetic trans effect in square planar transition metal complexes

1974 ◽  
Vol 96 (13) ◽  
pp. 4121-4125 ◽  
Author(s):  
L. G. Vanquickenborne ◽  
J. Vranckx ◽  
C. Goeller-Walrand
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Trans Effect ◽  
Square Planar ◽  
Planar Transition

Third-order optical properties of square-planar transition metal complexes in the visible and near-infrared

1992 ◽  
Author(s):  
Zakya H. Kafafi ◽  
James R. Lindle ◽  
Steven R. Flom ◽  
Richard G. S. Pong ◽  
C. S. Weisbecker ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Near Infrared ◽  
Third Order ◽  
Square Planar ◽  
Planar Transition

Parallel stacking interactions in square-planar transition-metal complexes containing fused chelate and C6-aromatic rings

2012 ◽  
Vol 68 (3) ◽  
pp. 261-265 ◽  
Author(s):  
Dušan N. Sredojević ◽  
Dubravka Z. Vojislavljević ◽  
Zoran D. Tomić ◽  
Snežana D. Zarić
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Large Fraction ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Metal Type ◽  
Square Planar ◽  
Planar Transition ◽  
Chelate Rings

Stacking interactions in the crystal structures of square-planar transition metal complexes from the Cambridge Structural Database with five- and six-membered chelate rings fused with C6-arom rings (arom = aromatic) were analyzed. The distribution of distances between the closest C6-arom–C6-arom and C6-arom–chelate contacts shows that in a large fraction of the intermolecular interactions the C6-arom ring of one molecule is closer to the chelate than to the C6-arom ring of the other molecule. These results indicate a possible preference of the C6-arom ring to form stacking contacts with the chelate rings. The preference is ubiquitous and does not depend on the metal type.

Sign in / Sign up

Export Citation Format

Share Document