Die Elektronenlokalisierungsfunktion ELF

Savin, Andreas; Nesper, Reinhard; Wengert, Steffen; Fässler, Thomas F.

doi:10.1002/ange.19971091706

Cited by 216 publications

(96 citation statements)

References 115 publications

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“…Small differences occur between Ca 4 Ag 2 [Si 6 ] and Ba 4 Ag 2 [Si 6 ], which are correlated with the different Si±Ag bond lengths ( Table 4). The shape of the ELF isosurfaces demonstrate the transition from a distinct ionic interaction to covalent bonds [29,32] (dark blue region around Li + ; strong polarization of the p cloud).…”

Section: Bonding Electron Localization Function (Elf)mentioning

confidence: 99%

New Examples for the Unexpected Stability of the 10π-Electron Hückel Arene [Si6]10-

Gil

Carrillo‐Cabrera

Schultheiss

et al. 1999

Z. anorg. allg. Chem.

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The compounds Ba4Ag2Si6, Eu4Ag2Si6, and Ca4Ag2Si6, prepared from the elements at 1273 K (the components in inner corundum crucibles are enclosed in sealed quartz ampoules), are brittle semiconductors with silvery luster. They react slowly with acids liberating hydrogen. Ba4Ag2[Si6] and Eu4Ag2[Si6] crystallize like Ba4Li2[Si6] (space group Fddd (No. 70); a = 8.613 Å, b = 14.927 Å, c = 19.639 Å, and a = 8.420 Å, b = 14.585 Å, c = 17.864 Å, respectively), whereas Ca4Ag2[Si6] represents a new structure type (space group Fmmm (No. 69); a = 8.315 Å, b = 14.391 Å, c = 8.646 Å). The three compounds are Zintl phases with the formal charges M2+, Ag+ and [Si6]10–. The mean bond lengths d(Si–Si) = 2.335–2.381 Å in the 10π‐Hückel arene [Si6]10– as well as d(Ag–Si) = 2.464–2.595 Å vary with the size of the M2+ cations. The chemical bonding was analyzed in terms of the Electron Localization Function (ELF) and compared with the bonding in related systems (Ce4Co2Si6).

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Section: Bonding Electron Localization Function (Elf)mentioning

confidence: 99%

New Examples for the Unexpected Stability of the 10π-Electron Hückel Arene [Si6]10-

Gil

Carrillo‐Cabrera

Schultheiss

et al. 1999

Z. anorg. allg. Chem.

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“…We systematically compare the electronic structure of these four bridged complexes, taking the unsupported dinuclear Mn 2 (CO) 10 complex 5 as a reference with a direct Mn À Mn bond. We use various methods such as QTAIM, the electron-localization function (ELF [17,18] ), and natural-population analyses (NPA [19] ), based on density-functional calculations. Our aim is to answer the following questions: a) Is there a direct metal À metal bond in any of the complexes 1-4?…”

Section: Introductionmentioning

confidence: 99%

Comparative Analysis of Electron‐Density and Electron‐Localization Function for Dinuclear Manganese Complexes with Bridging Boron‐ and Carbon‐Centered Ligands

Götz

Kaupp

Braunschweig

2008

Chemistry A European J

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Bonding in borylene-, carbene-, and vinylidene-bridged dinuclear manganese complexes [MnCp(CO)(2)](2)X (X = B-tBu, B = NMe(2), CH(2), C=CH(2)) has been compared by analyses based on quantum theory of atoms in molecules (QTAIM), on the electron-localization function (ELF), and by natural-population analyses. All of the density functional theory based analyses agree on the absence of a significant direct Mn-Mn bond in these complexes and confirm a dominance of delocalized bonding via the bridging ligand. Interestingly, however, the topology of both charge density and ELF related to the Mn-bridge-Mn bonding depend qualitatively on the chosen density functional (except for the methylene-bridged complex, which exhibits only one three-center-bonding attractor both in -nabla(2)rho and in ELF). While gradient-corrected functionals provide a picture with localized two-center X-Mn bonding, increasing exact-exchange admixture in hybrid functionals concentrates charge below the bridging atom and suggests a three-center bonding situation. For example, the bridging boron ligands may be described either as substituted boranes (e.g., at BLYP or BP86 levels) or as true bridging borylenes (e.g., at BHLYP level). This dependence on the theoretical level appears to derive from a bifurcation between two different bonding situations and is discussed in terms of charge transfer between X and Mn, and in the context of self-interaction errors exhibited by popular functionals.

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“…The angle a RP···P' of about 1658 for the investigated phosphorus compounds is more than 508 larger than the tetrahedral angle. Furthermore, the plot of the electron localization function [39,40] (ELF) reveals evading lone pairs of electrons with a parallel arrangement, see Figure 7. It seems like the lone pair of electrons has two differently located connectors, one of electrostatic and another of charge-transfer type, which deform the lone pair of electrons.…”

mentioning

confidence: 99%

Pnicogen Bonds: A New Molecular Linker?

Zahn

Frank

Hey-Hawkins

et al. 2011

Chemistry A European J

407

302

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C3 wechselt die Seite: Die Thermolyse eines Trirutheniumkomplexes mit einem μ3‐Pentylidin‐ und einem μ3‐Pentin‐Liganden zu beiden Seiten der von den Metallatomen gebildeten Ebene führt ausschließlich zu einem μ3‐Ethylidin‐μ3‐octin‐Komplex. Bei dieser Reaktion wandert ein C3‐Fragment von einer Seite der Ru3‐Ebene auf die andere, was in einer Umverteilung von zwei C5‐ in ein C2‐ und ein C8‐Molekül resultiert.

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Die Elektronenlokalisierungsfunktion ELF

Cited by 216 publications

References 115 publications

New Examples for the Unexpected Stability of the 10π-Electron Hückel Arene [Si6]10-

New Examples for the Unexpected Stability of the 10π-Electron Hückel Arene [Si6]10-

Comparative Analysis of Electron‐Density and Electron‐Localization Function for Dinuclear Manganese Complexes with Bridging Boron‐ and Carbon‐Centered Ligands

Pnicogen Bonds: A New Molecular Linker?

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