Journal ArticleDOI
Experimental charge density in the transition metal complex Mn2(CO)10: a comparative study
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TLDR
An accurate experimental charge density study at 100 K of Mn(2)(CO)(10) [bis(pentacarbonylmanganese)(Mn-Mn)] has been undertaken and a comparison with previously reported structural determinations reveals no evidence for significant Mn-Mm bond lengthening between 100 and 296 K.Abstract:
A value is missing in the third row of the O3—C3 section of Table 3 on p. 238 of Farrugia et al. (2003). The missing value which should be in the fifth column is 13.757, and the remaining entries should be transfered to the next column along.read more
Citations
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The QTAIM approach to chemical bonding between transition metals and carbocyclic rings: a combined experimental and theoretical study of (η5-C5H5)Mn(CO)3, (η6-C6H6)Cr(CO)3, and (E)-{(η5-C5H4)CF=CF(η5- C5H4)}(η5-C5H5)2Fe2
TL;DR: The QTAIM indicators clearly demonstrate that for the n-hapto (eta(n)-C(n)H(n))M unit, there is generally a very similar level of chemical bonding for all M-C(ring) interactions, as expected on the basis of chemical experience.
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Source function description of metal–metal bonding in d-block organometallic compounds
Carlo Gatti,Davide Lasi +1 more
TL;DR: Most of the topological indices conventionally adopted to describe M-M bonds fail in reproducing the expected chemical trends for the set of investigated systems, with the adimensional [ V(b)]/G(b) ratio and the delta2rhob value being particularly inadequate.
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About the topological classification of the metal–metal bond
TL;DR: In this paper, a comparison between polynuclear complexes and bulk metals was made using some topological and energy parameters, indicating the similar nature of the metal-metal bond in these two classes.
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Metal−Metal and Metal−Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on the Alkylidyne Cluster Fe3(μ-H)(μ-COMe)(CO)10
TL;DR: Theoretical studies using the Electron Localizability Indicator (ELI-D) suggest the metal-metal bonding is more significant, while the delocalization indices imply that both Fe-Fe bonding and Fe···C(alkylidyne) bonding are equally important.
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Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?
TL;DR: The bonding in monomeric and dimeric molecular compounds of Cr, Mo, W and U is explored using the Quantum Theory of Atoms-in-Molecules (QTAIM), and the metal-ligand and metal-metal bond critical point properties ρb, ∇(2)ρb and Hb, and also the bond delocalisation indices δ(A, B), are correlated with the data from previous Ziegler-Rauk energy decom
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
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WinGX suite for small-molecule single-crystal crystallography
TL;DR: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones.
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Fully optimized contracted Gaussian basis sets for atoms Li to Kr
TL;DR: In this article, various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.
Journal ArticleDOI
An empirical correction for absorption anisotropy
TL;DR: A least-squares procedure is described for modeling an empirical transmission surface as sampled by multiple symmetry-equivalent and/or azimuth rotation-equ equivalent intensity measurements.
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