Ligand reflections

Schuffenhauer A, Floersheim P, Acklin P, Jacoby E. Similarity metrics for ligands reflecting the similarity of the target proteins. J Chem Inf Comp Sci 2003 43 391-405. 

The numerical value of PL assigned to each ligand reflects the net difference between its 7r-acceptor and its c-donor ability. Table 4 compiles a list of PL (and L) values for some common ligands. 

Sahm N, Holliday J, Willett P. (2003) Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion. /. Chem. Inf. Comp. Set. 43 435-442. Schuffenhauer A, Floersheim P, Acklin P, Jacoby E. (2003) Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. J. Chem. Inf. Comp. Set. 43 391-405. 

Measurements of the equilibrium constants of the reactions imply that the stabilities of the monosubstituted complexes are predominantly determined by steric effects of the ligand, reflecting a very crowded space around the metal in this system. The large ligands PPh3 or P(c-C6H,) do not react with the cobalt complex. 

In summary, highly resolved emission spectra of compounds with isotopical-ly labeled ligands reflect clear fingerprints with respect to the spatial extension of excited states. Using these relatively simple and distinct fingerprints, which are based mainly on comparisons of emission properties of perprotonated, per-deuterated, and partially deuterated compounds, one can decide whether an excited state is localized or not. This procedure is applied to Pt(2-thpy)2, and it could be shown that all criteria developed for a delocalized situation are fulfilled, while the fingerprints for the description of a localized situation do not fit... 

The variation of Dq as a function of the ligand, as represented by the well-known spectrochemical series (33), illustrates this point quite clearly. It is evident from the series that Dq varies as a function of the tt capacity of the ligand (Dq, t donor < Dq, no tt orbitals, < Dq, t acceptor), rather than its a propensity. In a similar way, the variation of Dq with a metal ion for a given ligand reflects the importance of the polarizing power of the central ion (33). 

Schuffenhauer, A., Brown, N., Selzer, P., Ertl, P. and Jacoby, E. (2006) Relationships between molecular complexity, biological activity, and structural diversity./. Chtm. Inf. Modd., 46, 525-535. Schuffenhauer, A., Floersheim, P., Acklin, P. and Jacoby, E. (2003) Similarity metrics for ligands reflecting the similarity of the target proteins. 

Similarly, stoichiometries can be assigned to specifically adsorbed metals and ligands, reflecting the response of the collection of surface sites to changes in pH and adsorbable solute concentrations, for instance ... 

It has been noted that metal-carbon triple bonds behave in a similar way as alkynes with respect to jr-complex formation13,15. Various heterometallic gold complexes with bridging carbyne ligands reflect this analogy. Alkylidyne complexes like [W(=CR)(CO)2( 5-C5H5)], [W(=CR)(CO)2( 75-C2B9H9R )] (R = alkyl, aryl, amino R = H, Me) readily... 

Ligand reflections A hgand reflection ( ) operated on a promolecule produces a promolecule which have the same skeleton as the original skeleton (not reflected) where all of the ligands are changed into their mirror images (in isolation). 

---