Antibond Breaking—The Formation and Decomposition of He@Adamantane: Descriptions, Explanations, and Meaning of Concepts

Wang, Shuguang; Qiu, Ye; Schwarz, W. H. Eugen

doi:10.1002/chem.201000789

Cited by 27 publications

(22 citation statements)

References 110 publications

(68 reference statements)

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“…The QTAIM [5] is also based on the idea of spatial bounded compartments for the atoms, though strongly variable with the environment. Interestingly, some basic aspects of this latter approach can be intuitively understood with the help of the former model of interacting overlapping atoms; see for example, reference [21], and here further below. Different interlacing model concepts, in principle excluding each other, appear as integral parts of chemical thinking: This is an example of the typical methodological pluralism of chemistry.…”

Section: Investigation-atomic Radii In Thementioning

confidence: 98%

“…That is, the bonded radius R 1 (i) of atom 1 is of the order of its transferable contact radius R 1 , and it varies with "softness" b i of ligand atom i according to Equation (21).…”

Section: Conclusion and Summarymentioning

confidence: 99%

“…[11,27] And conversely, the concept of unperturbed overlapping atoms [23] supplies insight into unexpected results from the QTAIM approach. [21,28,29] Appendices Appendix A: Relation between bonded and transferable radii Let there be given a cations A + and x anions X À , forming altogether a·x polar diatomic molecules AX with a·x different observable bond lengths D AX . They can be partitioned into 2·a·x observable bonded radii [Eq.…”

Section: Conclusion and Summarymentioning

confidence: 99%

See 2 more Smart Citations

On Two Different Objectives of the Concepts of Ionic Radii

Liu

Schwarz

2013

Chemistry A European J

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Experimentally and theoretically derived interatomic distances (D) and ionic radii (R) of more than a hundred monomeric (AX), dimeric (A2X2, ABXY), and crystalline ([AX]) alkali halide species (A=Li, Na, K, Rb, Cs, Fr; X=H, F, Cl, Br, I, At) have been analyzed. Chemists use the word "atomic radius" for two antithetic concepts. Let D(CiEE'jj') be the "billion" of distances i between two adjacent atoms in the millions of known compounds C from a hundred different elements E in bonding states j. The common chemical aim is partitioning D approximately into increments R(Ej) +R(E'j'). This can be achieved with a few (say

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Section: Investigation-atomic Radii In Thementioning

confidence: 98%

“…That is, the bonded radius R 1 (i) of atom 1 is of the order of its transferable contact radius R 1 , and it varies with "softness" b i of ligand atom i according to Equation (21).…”

Section: Conclusion and Summarymentioning

confidence: 99%

Section: Conclusion and Summarymentioning

confidence: 99%

See 1 more Smart Citation

On Two Different Objectives of the Concepts of Ionic Radii

Liu

Schwarz

2013

Chemistry A European J

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“…The early chemistry of endohedral fullerenes He@C 60 and He 2 @C 60 11 was based on two issues: the bond and the molecule. Therefore, two corresponding definitions were required in order to describe the physically observed He 2 @C 60 , although the available works, in which He@C 60 was considered, dealt with either the He-C 60 bond or the same bond in He@adamantane (see, e.g., works [135][136][137]). …”

Section: Democritusmentioning

confidence: 99%

On the Problem of He–He Bond in the Endohedral Fullerene He2@C60

2018

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For more than twenty years, the endohedral fullerene cavity is attracting a permanent attention of experimenters and theorists, computational chemists and physicists, who apply their efforts to simulate encapsulated atoms and molecules in the fullerene cavity on computers and analyze the arising phenomena of atomic bonding. In this work, recent developments concerning the endohedral fullerene He2@C60, in particular, its experimental observation and relevant computational works, are reviewed. On the one hand, the dihelium He2 embedded into the C60 cavity is observed experimentally. On the other hand, the computer simulation shows that each of the He atoms is characterized by an insignificant charge transfer to C60, so that the He dimer exists as a partially charged (He + )2 entity. The key issue of the work concerns the existence of a bond between those two helium atoms. Since the bond is created between two particles, we assert that it suffices to define the bond on the basis of the molecular Löwdin's postulate and use it to study the He dimer in the C60 cavity in terms of the He-He potential energy well. It was analytically demonstrated that this well can contain at least one bound (ground) state. Therefore, according to Löwdin's postulate, which is naturally anticipated in quantum theory, the conclusion is drawn that the (He + )2 entity is a diatomic molecule, in which two heliums are bound with each other. On the basis of those arguments, the concept of endohedral fullerene stability is proposed to be extended. K e y w o r d s: fullerene, endohedral fullerene, He@C60, He2@C60, bond, molecule, Löwdin's postulate.

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“…In other cases, the link between the quantities derived from a topological analysis and the chemical definitions is fuzzier and the concept is weakly defined. This is the case of the equivalence between the bond critical point and the chemical bond in the QTAIM theory of Bader et al Although this point is still controversial, evidences that such relationship is too stringent have been accumulated over the years [50][51][52][53][54][55][56].…”

Section: ±3mentioning

confidence: 99%