Design of a structural database for homoleptic transition metal complexes

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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Structural analysis of the coordination of dinitrogen to transition metal complexes

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials ◽

10.1107/s2052520615006083 ◽

2015 ◽

Vol 71 (3) ◽

pp. 369-386 ◽

Cited By ~ 7

Author(s):

Benjamin Peigné ◽

Gabriel Aullón

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electronic Configuration ◽

Nitrogen Molecule ◽

Geometrical Parameters ◽

Binuclear Complexes ◽

Mononuclear Complexes ◽

Structural Database ◽

Metal Properties

Transition-metal complexes show a wide variety of coordination modes for the nitrogen molecule. A structural database study has been undertaken for dinitrogen complexes, and geometrical parameters around theLnM—N2unit are retrieved from the Cambridge Structural Database. These data were classified in families of compounds, according to metal properties, to determine the degree of lengthening for the dinitrogen bonding. The importance of the nature of the metal center, such as coordination number and electronic configuration, is reported. Our study reveals poor activation by coordination of dinitrogen in mononuclear complexes, always havingend-oncoordination. However, partial weakening of nitrogen–nitrogen bonding is found forend-onbinuclear complexes, whereasside-oncomplexes can be completely activated.

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

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768107021969 ◽

2007 ◽

Vol 63 (4) ◽

pp. 612-620 ◽

Cited By ~ 3

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.

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Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

Inorganic Chemistry Frontiers ◽

10.1039/c9qi01278h ◽

2020 ◽

Vol 7 (3) ◽

pp. 786-794 ◽

Cited By ~ 3

Author(s):

Jingqi Han ◽

Kin-Man Tang ◽

Shun-Cheung Cheng ◽

Chi-On Ng ◽

Yuen-Kiu Chun ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Carbene Complexes ◽

New Class

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

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