ChemInform Abstract: Molecular Mechanics, Data and Conformational Analysis of First-Row Transition Metal Complexes in the Cambridge Structural Database

ChemInform ◽  
2001 ◽  
Vol 32 (18) ◽  
pp. no-no
Author(s):  
Marc Zimmer
Keyword(s):  
Transition Metal ◽  
Conformational Analysis ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Transition Metal Complexes ◽  
Cambridge Structural Database ◽  
Structural Database

Using cluster analysis to study transition-metal geometries: four-coordinate complexes with two salicylaldiminato or related ligands

2007 ◽  
Vol 63 (4) ◽  
pp. 612-620 ◽  
Author(s):  
Andrew Parkin ◽  
Gordon Barr ◽  
Anna Collins ◽  
Wei Dong ◽  
Christopher J. Gilmore ◽  
...  
Keyword(s):  
Cluster Analysis ◽  
Transition Metal ◽  
Metal Complexes ◽  
Prior Knowledge ◽  
Transition Metal Complexes ◽  
Cambridge Structural Database ◽  
Metal Coordination ◽  
Coordination Geometry ◽  
Geometric Similarity ◽  
Structural Database

Cluster analysis is shown to be an effective method to analyse and classify metal coordination geometry in a very large number of four-coordinate bis-salicylaldimato (or bis-β-iminoketonate) transition-metal complexes available in the Cambridge Structural Database. The methods described require no prior knowledge of chemistry to be input; retrieved structures are automatically clustered into groups based purely on the geometric similarity of the fragments and these groupings can then be interpreted by the structural chemist.

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

2003 ◽  
Vol 124 ◽  
pp. 429-441 ◽  
Author(s):  
David Balcells ◽  
Galí Drudis-Solé ◽  
Maria Besora ◽  
Nicole Dölker ◽  
Gregori Ujaque ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Transition Metal Complexes ◽  
Critical Issues

Molecular mechanics for multiple spin states of transition metal complexes

2003 ◽  
pp. 3949 ◽  
Author(s):  
Robert J. Deeth ◽  
David L. Foulis ◽  
Benjamin J. Williams-Hubbard
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Transition Metal Complexes ◽  
Spin States

Design of a structural database for homoleptic transition metal complexes

2015 ◽  
Vol 26 (5-6) ◽  
pp. 1715-1723 ◽  
Author(s):  
Javier Fernández-Valparís ◽  
Santiago Alvarez
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Structural Database

Stacking interactions of the methylated cyclopentadienyl ligands in the crystal structures of transition metal complexes

2020 ◽  
Vol 76 (2) ◽  
pp. 252-258 ◽  
Author(s):  
Dušan P. Malenov ◽  
Jelena P. Blagojević Filipović ◽  
Snežana D. Zarić
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Transition Metal Complexes ◽  
Electrostatic Potential ◽  
Stacking Interactions ◽  
Cyclopentadienyl Ligands ◽  
Π Interactions ◽  
Structural Database ◽  
Oppositely Charged

In the crystal structures of methylated cyclopentadienyl (Cp) complexes (MeCp, Me4Cp and Me5Cp) deposited in the Cambridge Structural Database, certain orientation types of stacked contacts can be noted as the most frequent. These orientation preferences can be well explained by the matching of oppositely charged regions of electrostatic potential. Parallel displaced stacking, large offset stacking and C—H...π interactions are the dominant interaction types that are responsible for the arrangement in the crystal structures of stacked methylated Cp complexes.

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