Density Functional Theory Calculations of Vibrational Circular Dichroism in Transition Metal Complexes:  Identification of Solution Conformations and Mode of Chloride Ion Association for (+)-Tris(ethylenediaminato)cobalt(III)†

2002 ◽  
Vol 106 (14) ◽  
pp. 3560-3565 ◽  
Author(s):  
Teresa B. Freedman ◽  
Xiaolin Cao ◽  
Daryl A. Young ◽  
Laurence A. Nafie
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Ion Association ◽  
Chloride Ion ◽  
Density Functional Theory Calculations ◽  
Vibrational Circular Dichroism ◽  
Functional Theory

scholarly journals An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations

2014 ◽  
Vol 53 (18) ◽  
pp. 9581-9597 ◽  
Author(s):  
Christopher A. O’Keefe ◽  
Karen E. Johnston ◽  
Kiplangat Sutter ◽  
Jochen Autschbach ◽  
Régis Gauvin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

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.

scholarly journals Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

2008 ◽  
Vol 4 (9) ◽  
pp. 1449-1459 ◽  
Author(s):  
Michael Bühl ◽  
Christoph Reimann ◽  
Dimitrios A. Pantazis ◽  
Thomas Bredow ◽  
Frank Neese
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Functional Theory
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