D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes

Wu, Yan; Duan, Yan; Lü, Gang; Lu, Hai‐Gang; Yang, Pin; Schleyer, Paul von Ragué; Merino, Gabriel; Islas, Rafael; Wang, Zhi Xiang

doi:10.1039/c2cp41822c

Cited by 63 publications

(53 citation statements)

References 68 publications

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“…Predictedp hC motifs in the global minimum Li 3 CO 3 + and low-lying CN 3 Be 3 + . [79] (Reprinted with permission from Ref. [79],C opyright 2012 The Royal Society of Chemistry.)…”

Section: Methodsmentioning

confidence: 99%

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Four Decades of the Chemistry of Planar Hypercoordinate Compounds

et al. 2015

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The idea of planar tetracoordinate carbon (ptC) was considered implausible for a hundred years after 1874. Examples of ptC were then predicted computationally and realized experimentally. Both electronic and mechanical (e.g., small rings and cages) effects stabilize these unusual bonding arrangements. Concepts based on the bonding motifs of planar methane and the planar methane dication can be extended to give planar hypercoordinate structures of other chemical elements. Numerous planar configurations of various central atoms (main-group and transition-metal elements) with coordination numbers up to ten are discussed herein. The evolution of such planar configurations from small molecules to clusters, to nanospecies and to bulk solids is delineated. Some experimentally fabricated planar materials have been shown to possess unusual electrical and magnetic properties. A fundamental understanding of planar hypercoordinate chemistry and its potential will help guide its future development.

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“…Predictedp hC motifs in the global minimum Li 3 CO 3 + and low-lying CN 3 Be 3 + . [79] (Reprinted with permission from Ref. [79],C opyright 2012 The Royal Society of Chemistry.)…”

Section: Methodsmentioning

confidence: 99%

“…[79] (Reprinted with permission from Ref. [79],C opyright 2012 The Royal Society of Chemistry.) Figure 35.…”

Section: Angewandte Reviewsmentioning

confidence: 97%

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

et al. 2015

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“…Due to these results, the theoretical chemists have been prompted to find stable planar carbon species to facilitate experimental confirmation, and some hypercoordinate planar carbon species have been proposed to be viable due to their predicted thermodynamic stability [215][216][217][218]. To explore the importance of kinetic stability, very recently Wu et al have published a paper in which the stability of CN 3 Mg 3 + has been studied [219].…”

Section: Ii) Cn 3 Mg 3 + Decompositionmentioning

confidence: 99%

Chemical structure and reactivity by means of quantum chemical topology analysis

Andrés

González-Navarrete

Safont

2015

Computational and Theoretical Chemistry

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Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure-property relationships, and hence in predicting physical and chemical properties of compounds. Even though the contemporary high standards in determination, using both theoretical methods and experimental techniques, questions of chemical bonds as well as their evolution along a reaction pathway are still highly controversial. This paper presents a working methodology to determine the structure and chemical reactivity based on the quantum chemical topology analysis.QTAIM and ELF frameworks, based on the topological analysis of the electron density and the electron localization function, respectively, have been used. We have selected two examples studied by the present approach, to show its potential: (i) QTAIM study on the α -Ag 2 WO 4 , for the simulation of Ag nucleation and formation on α -Ag 2 WO 4 provoked in this crystal by the electron-beam irradiation. (ii) An ELF and Thom´s catastrophe theory study for the reaction pathway associated with the decomposition of stable planar hypercoordinate carbon species, CN 3 Mg 3 + .3Chemistry is the science of substances: their structure, their properties, and the reactions that change them into other substances, as Linus These procedures are hugely successful and they can be considered as an energeticsdriven approach to computational theoretical and chemistry. Then, this research field constitutes a central application of quantum chemistry to the study of stationary points of PESs [53] and the pathways connecting them. The shape of an adiabatic PES is conventionally regarded as a function of the nuclear skeleton, ignoring the wealth of information that can be provided by the total electronic charge density distribution ρ(r).The driving force for the nuclear motion is the potential, which arises from In this context, the electronic structure of a molecule is described in real space terms using topological analysis. Beyond the well-known approach of the QTAIM, which relies on the properties of the electron density ρ(r) when atoms interact, topological analysis of different scalar functions can be employed, such as the electron localization function (ELF) method [90][91][92][93]. Originally, ELF can be developed based on the conditional pair density [90] or can be derived from the kinetic energy density [94].In the latter context, ELF is seen as the scaled difference between the positive kinetic energy density and the von Weizsäcker term [95], whereby the scaling function is the 8 kinetic energy density of the homogeneous electron gas (Thomas-Fermi term) [96,97]. The pictures of a molecule as drawn by the QTAIM and ELF analysis are complementary. Thus, the QTAIM analysis is based on the topology of the electron density ρ(r), whereas the ELF analysis is based on the topology of the electron localization function using the conditional probability for the same spin pairs which is closely related to the local excess of kinetic energy due to the Paul...

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“…Various ptC species or molecules have been realized experimentally or designed computationally. Furthermore, the concept of ptC bonding has also been extended to planar hypercoordinate carbon (phC) and planar bonding arrangements of heteroatoms and transition metals …”

Section: Introductionmentioning

confidence: 99%

Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D₂_h C₂(BeH)₄ species via hydrogen‐bridged BeH₂Be bonds

Zhao

Yuan

et al. 2015

J Comput Chem

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This computational study identifies the rhombic D2hC2 (BeH)4 (2a) to be a species featuring double planar tetracoordinate carbons (ptCs). Aromaticity and the peripheral BeBeBeBe bonding around CC core contribute to the stabilization of the ptC structure. Although the ptC structure is not a global minimum, its high kinetic stability and its distinct feature of having a bonded C2 core from having two separated carbon atoms in the global minimum and other low-lying minima could make the ptC structure to be preferred if the carbon source is dominated by C2 species. The electron deficiency of the BeH group allows the ptC species to serve as building blocks to construct large/nanostructures, such as linear chains, planar sheets, and tubes, via intermolecular hydrogen-bridged bonds (HBBs). Formation of one HBB bond releases more than 30.0 kcal/mol of energy, implying the highly exothermic formation processes and the possibility to synthesize these nano-size structures.

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D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes

Cited by 63 publications

References 68 publications

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

Chemical structure and reactivity by means of quantum chemical topology analysis

Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D₂_h C₂(BeH)₄ species via hydrogen‐bridged BeH₂Be bonds

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D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes

Cited by 63 publications

References 68 publications

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

Chemical structure and reactivity by means of quantum chemical topology analysis

Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D2h C2(BeH)4 species via hydrogen‐bridged BeH2Be bonds

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Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D₂_h C₂(BeH)₄ species via hydrogen‐bridged BeH₂Be bonds