Advancement in stereochemical aspects of Schiff base metal complexes

MCPB.py, a python based metal center parameter builder, has been developed to build force fields for the simulation of metal complexes employing the bonded model approach. It has an optimized code structure, with far fewer required steps than the previous developed MCPB program. It supports various AMBER force fields and more than 80 metal ions. A series of parametrization schemes to derive force constants and charge parameters are available within the program. We give two examples (one metalloprotein example and one organometallic compound example), indicating the program’s ability to build reliable force fields for different metal ion containing complexes. The original version was released with AmberTools15. It is provided via the GNU General Public License v3.0 (GNU_GPL_v3) agreement and is free to download and distribute. MCPB.py provides a bridge between quantum mechanical calculations and molecular dynamics simulation software packages thereby enabling the modeling of metal ion centers. It offers an...

MCPB.py: A Python Based Metal Center Parameter Builder

Mechanism of the Selective Catalytic Reduction of NO by NH3over MnOx/Al2O3☆

Coordination compounds of copper, nickel and iron with Schiff bases derived from hydroxynaphthaldehydes and salicylaldehydes

Multifunctionality in spin crossover materials

Infrared Spectra from 80 to 2000 Cm -1 of Some Metal-Ammine Complexes

The influence of geometry and donor-atom set on the spin state of five-coordinate cobalt (II) and nickel (II) complexes

The crystal structure of bis-(N-isopropylsalicylaldiminato)nickel(II)

Infrared Spectra and Bonding in Transition Metal Nitrosyl Complexes

SACCONI et al.1 have recently reported that preliminary investigations indicate a tetrahedral arrangement of ligands about the nickel atom in the paramagnetic bis-N-isopropyl salicylaldiminato nickel II. This was based on the isomorphism of this compound with the cobalt and zinc analogues, and the large (∼ 7 A) distance between nickel atoms, which precludes a polymeric octahedral structure such as found for acetylacetonato nickel II (ref. 2), or bis-dimethylglyoximato nickel II (ref. 3).

/pdf/tetrahedral-co-ordination-in-bis-n-isopropyl-4w3gucchx9.pdf

L. Sacconi

Papers

Infrared Spectra from 80 to 2000 Cm -1 of Some Metal-Ammine Complexes

The influence of geometry and donor-atom set on the spin state of five-coordinate cobalt (II) and nickel (II) complexes

The crystal structure of bis-(N-isopropylsalicylaldiminato)nickel(II)

Infrared Spectra and Bonding in Transition Metal Nitrosyl Complexes

Tetrahedral Co-ordination in Bis - N -isopropyl Salicylaldiminato Nickel II