Ein kleiner Klavierstuhl‐Komplex, geformt durch starke intermolekulare Wechselwirkungen

Hey, Jakob; Andrada, Diego M.; Michel, Reent; Mata, Ricardo A.

doi:10.1002/ange.201304498

Cited by 10 publications

(5 citation statements)

References 53 publications

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“…Differences in the bond lengths and in the torsion angles were also reported for a similar germylone. As shown recently by Mata et al, [24] these calculations are vital to model weak intermolecular structure determining factors. [23,12] Thus this might be attributed to packing effects.…”

Section: Methodsmentioning

confidence: 84%

“…To elucidate them, we carried out periodic solid-state calculations. As shown recently by Mata et al, [24] these calculations are vital to model weak intermolecular structure determining factors. By calculating increasing spheres of surrounding point charges representing the crystal packing, they were able to recover the changes in the properties of the charge density distribution caused by weak intermolecular interactions.…”

Section: Methodsmentioning

confidence: 84%

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Experimental Charge Density Study of a Silylone

et al. 2014

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An experimental and theoretical charge density study confirms the interpretation of (cAAC)2Si as a silylone to be valid. Two separated VSCCs present in the non-bonding region of the central silicon are indicative for two lone pairs. In the experiment, both the two crystallographically independent Si-C bond lengths and ellipticities vary notably. It is only the cyclohexyl derivative that shows significant differences in these values, both in the silylones and the germylones. Only by calculating increasing spheres of surrounding point charges we were able to recover the changes in the properties of the charge density distribution caused by weak intermolecular interactions. The nitrogen-carbene-carbon bond seems to have a significant double-bond character, indicating a singlet state for the carbene carbon, which is needed for donor acceptor bonding. Thus the sum of bond angles at the nitrogen atoms seems to be a reasonable estimate for singlet versus triplet state of cAACs.

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Section: Methodsmentioning

confidence: 84%

Section: Methodsmentioning

confidence: 84%

Experimental Charge Density Study of a Silylone

et al. 2014

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“…Zur näheren Untersuchung dieser Vermutung wurden periodische Festkçrperberechnungen durchgeführt. Wie kürzlich von Mata et al [24]…”

Section: N1-c1unclassified

Experimentelle Elektronendichteuntersuchung eines Silylons

et al. 2014

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Untersuchungen der experimentell sowie theoretisch bestimmten Elektronendichte zeigen, dass die Interpretation der Bindungssituation des (cAAC) 2 Si als die eines Silylones korrekt ist. In der Analyse der Elektronendichte konnten zwei deutlich voneinander separierte und in keinerlei Bindungen involvierte VSCCs gefunden werden, was als Zeichen für zwei freie Elektronenpaare genommen werden kann. Im Experiment zeigen sich deutliche Unterschiede sowohl in den Bindungslängen als auch in den Elliptizitäten der Si-C-Bindungen. Periodische Festkçrperrechnungen zeigen, dass sich dies auf schwache intermolekulare Wechselwirkungen zurückführen lässt. Die Stickstoff-Carbenkohlenstoff-Bindungen weisen einen erhçhten Doppelbindungsanteil auf, was auf ein Singulett-Carben schließen lässt, das für das Vorliegen einer Donor-Akzeptor-Bindung nçtig ist. Folglich ist die Winkelsumme an den Stickstoffatomen ein guter Anhaltspunkt für die Entscheidung, ob ein Singulett-oder Triplett-Zustand bei cAACs vorliegt.

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“…Really, the interactions between metals and π‐carbocyclic ligands are characterized by very flat change of electron density. Therefore it is extremely difficult or even impossible to find all appropriate critical points and bond paths between them . In other words, indicators different from critical points and bond paths are required to identify such interactions.…”

Section: Resultsmentioning

confidence: 99%

The Electron Density Distribution in Crystals of η⁶–[1,4–dihydrospiro(2H–3,1–benzoxazine–2,1′–cyclohexane)]tricarbonylchromium(0): Experiment vs Molecular Invariom

et al. 2019

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In this paper we present the results of a high–resolution single crystal X–ray diffraction experiment of η6–[1,4–dihydrospiro(2H–3,1–benzoxazine–2,1′–cyclohexane)]tricarbonylchromium(0) and a subsequent charge density study based on a topological analysis according to quantum theory of atoms in molecules. The key point of this investigation is a comparison of the experimental topological characteristics of the electron density in the chromium atom coordination sphere with the experimentally–theoretical ones obtained on the basis of “whole–molecule” aspherical scattering factors (molecular invariom). We have shown that molecular invarioms adequately reproduce the deformation electron density in the coordination sphere of the chromium atom, molecular graphs, noncovalent interaction (NCI) index isorsurfaces as well as the population of d–orbitals of the Cr atom. In addition, we found that a comparative analysis of atomic charges and volumes obtained experimentally and experimentally–theoretically allows “to find” a reasonable value of the atomic charge.

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Ein kleiner Klavierstuhl‐Komplex, geformt durch starke intermolekulare Wechselwirkungen

Cited by 10 publications

References 53 publications

Experimental Charge Density Study of a Silylone

Experimental Charge Density Study of a Silylone

Experimentelle Elektronendichteuntersuchung eines Silylons

The Electron Density Distribution in Crystals of η⁶–[1,4–dihydrospiro(2H–3,1–benzoxazine–2,1′–cyclohexane)]tricarbonylchromium(0): Experiment vs Molecular Invariom

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Ein kleiner Klavierstuhl‐Komplex, geformt durch starke intermolekulare Wechselwirkungen

Cited by 10 publications

References 53 publications

Experimental Charge Density Study of a Silylone

Experimental Charge Density Study of a Silylone

Experimentelle Elektronendichteuntersuchung eines Silylons

The Electron Density Distribution in Crystals of η6–[1,4–dihydrospiro(2H–3,1–benzoxazine–2,1′–cyclohexane)]tricarbonylchromium(0): Experiment vs Molecular Invariom

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Resources

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The Electron Density Distribution in Crystals of η⁶–[1,4–dihydrospiro(2H–3,1–benzoxazine–2,1′–cyclohexane)]tricarbonylchromium(0): Experiment vs Molecular Invariom