Metal Complex Geometries in Small-Molecule Crystals

Orpen, A. Guy

doi:10.1107/s0907444998007744

Cited by 3 publications

(2 citation statements)

References 15 publications

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“…These variations are subtle; the small bond length change alters the LFSE by between 1 and 3 kcal mol À1 , depending on the spin state, which is of the correct order for thermal SCO. However, it has been noted previously [28] that the experimental uncertainties quoted in X-ray crystallographic structure determinations are about a factor of three smaller than that required actually to account for all the available data. Consequently, metal-ligand bond lengths have an inherent experimental error of the order of 0.01-0.02 A .…”

Section: Dynamic Behavior Of Sco Complexes J131mentioning

confidence: 95%

How to Realize the Full Potential of DFT: Build a Force Field out of It

Deeth

2011

Modeling of Molecular Properties

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A major role of GradKoll850 was to expose experimental chemists to the possibilities of molecular modeling, and this quickly highlighted two major themes which were repeatedly revisited. On the one hand, quantum chemistry (QC) was shown to be an extremely powerful and versatile method for tackling virtually any type of chemical problem, although many -if not most -practical problems were simply too large or complicated to achieve anything meaningful during the course of a week-long summer school. On the other hand, the molecular mechanics (MM) summer school showed how large, conformationally flexible systems could be handled efficiently and accurately, and how real progress could be made in one week. Subsequently, the stumbling block was what to do if the parameters for a system under investigation were not available. This was particularly problematic for those people interested in the modeling of transition metal (TM) systems.Commercial MM packages have, at best, only rudimentary methods for handling TM centers, with the treatment of electronic effects such as spin-state changes or Jahn-Teller distortions certainly being out of question. Compared to carbon chemistry, these issues -together with the other complexities of TM chemistry, such as high coordination numbers, relatively weak bonding and complicated electronic structures -suggested that MM was not ideally suited to the modeling of TM systems. Yet, developments pioneered by regular summer school tutors Per Ola Norrby [1], the present author [2], and Peter Comba [3] suggest otherwise. Indeed, Comba and his coworkers have shown how conventional MM can in fact be developed to handle TM complexes, while the authors group has further extended the concept by adding to MM an explicit treatment of d electron effects which enable the augmented model, ligand field molecular mechanics (LFMM) [4], to emulate the electronic effects implicit in QC models. Meanwhile, Norrby and coworkers have demonstrated that, when properly parameterized, MM can be designed to model just about anything required -in their case, transition states for TM-catalyzed asymmetric synthesis [5, 6]. Whilst both Combas and Norrbys Modeling of Molecular Properties, First Edition. Edited by Peter Comba.

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Section: Dynamic Behavior Of Sco Complexes J131mentioning

confidence: 95%

How to Realize the Full Potential of DFT: Build a Force Field out of It

Deeth

2011

Modeling of Molecular Properties

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“…• Typical molecular dimensions 2 • Molecular flexibility of metal complexes 3 • Reaction pathways in metal cluster complexes 4 • Bonding in metal phosphine complexes 4 • Conformational analysis in metal phosphines 5 • Intermolecular bonding:…”

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confidence: 99%

Recognition of spatial motifs in protein structures

Madsen¹,

Kleywegt²

2000

Acta Cryst Sect A

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There are now over 200,000 structures in the Cambridge Structural Database (CSD) 1 of which ca. 60% are of molecular inorganic species. As such the CSD is an unrivalled source on information on intramolecular and intermolecular geometry in this aspect of chemistry.Areas of molecular inorganic chemistry to which the CSD have been usefully applied include the following:• Typical molecular dimensions

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