Structural designing, spectral and computational studies of bioactive Schiff's base ligand and its transition metal complexes

2017 ◽  
Vol 32 (1) ◽  
pp. e3915 ◽  
Author(s):  
Seema Gautam ◽  
Sulekh Chandra ◽  
Hament Rajor ◽  
Swati Agrawal ◽  
Praveen Kumar Tomar
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Computational Studies ◽  
Schiff’S Base

Incorporation of Cyano Transition Metal Complexes in KCl Crystals—Experimental and Computational Studies

2003 ◽  
Vol 56 (7) ◽  
pp. 675 ◽  
Author(s):  
Damien J. Carter ◽  
Mark I. Ogden ◽  
Andrew L. Rohl
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Potassium Chloride ◽  
Transition Metal Complexes ◽  
Computational Modelling ◽  
Experimental Results ◽  
Computational Studies ◽  
Experimental Trend

Experimental and computational studies of the incorporation of hexacyanoferrate(II), hexacyanocobaltate(III), and hexacyanoferrate(III) into potassium chloride crystals are described. The experimental results showed that the extent of incorporation follows the trend hexacyanoferrate(II) » hexacyanoferrate(III) > hexacyanocobaltate(III). Computational modelling produced replacement energies that match the experimental trend. The calculated geometry of the incorporated complexes was also found to match well with previous experimental results.

(NH)-Phosphanylamido- and (PH)-Phosphoraneiminato Transition-Metal Complexes:  Syntheses, Structures, and Computational Studies†

2001 ◽  
Vol 20 (9) ◽  
pp. 1770-1775 ◽  
Author(s):  
Michael Raab ◽  
Andreas Sundermann ◽  
Gerold Schick ◽  
Armin Loew ◽  
Martin Nieger ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Computational Studies

scholarly journals NH-Phosphanylamido- and PH-Phosphoraneiminato Transition-Metal Complexes: Syntheses, Structures and Computational Studies

2002 ◽  
Vol 177 (8-9) ◽  
pp. 2153-2154 ◽  
Author(s):  
M. Raab ◽  
A. Sundermann ◽  
G. Schick ◽  
M. Nieger ◽  
W. W. Schoeller ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Computational Studies

scholarly journals Coordination Behavior of [Cp″2Zr(µ1:1-As4)] towards Lewis Acids

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2966
Author(s):  
Veronika Heinl ◽  
Gábor Balázs ◽  
Sarah Koschabek ◽  
Maria Eckhardt ◽  
Martin Piesch ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Lewis Acid ◽  
Reaction Temperature ◽  
Lewis Acids ◽  
Computational Studies ◽  
Coordination Modes ◽  
Coordination Numbers ◽  
Coordination Behavior

The functionalization of the arsenic transfer reagent [Cp″2Zr(η1:1-As4)] (1) focuses on modifying its properties and enabling a broader scope of reactivity. The coordination behavior of 1 towards different Lewis-acidic transition metal complexes and main group compounds is investigated by experimental and computational studies. Depending on the steric requirements of the Lewis acids and the reaction temperature, a variety of new complexes with different coordination modes and coordination numbers could be synthesized. Depending on the Lewis acid (LA) used, a mono-substitution in [Cp″2Zr(µ,η1:1:1:1-As4)(LA)] (LA = Fe(CO)4 (4); B(C6F5)3 (7)) and [Cp″2Zr(µ,η3:1:1-As4)(Fe(CO)3)] (5) or a di-substitution [Cp″2Zr(µ3,η1:1:1:1-As4)(LA)2] (LA = W(CO)5 (2); CpMn(CO)2 (3); AlR3 (6, R = Me, Et, iBu)) are monitored. In contrast to other coordination products, 5 shows an η3 coordination in which the butterfly As4 ligand is rearranged to a cyclo-As4 ligand. The reported complexes are rationalized in terms of inverse coordination.

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