D5h Cu5H5X: Pentagonal Hydrocopper Cu5H5 Containing Pentacoordinate Planar Nonmetal Centers (X = B, C, N, O)

Li, Si‐Dian; Miao, Changqing; Ren, Guina

doi:10.1002/ejic.200400223

Cited by 64 publications

(33 citation statements)

References 14 publications

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“…), schleyer@chem.uga.edu (P.v.R.S. [20][21][22][23][24][25][26][27] Notably, anions with planar hypercoordinate borons, B 8 -and B 9 -, were characterized by photoelectron spectroscopy in the gas phase by Boldyrev, Wang, and co-workers. 28 Their computational study indicated that these species are doubly aromatic, 29 due to the presence of six π and six radial electrons.…”

Section: Introductionmentioning

confidence: 99%

Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel

Ito

et al. 2008

Inorg. Chem.

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Planar cyclic boron clusters with cobalt, iron, and nickel atoms at their centerssinglet D(8h) CoB(8)(-), D(9h) FeB(9)(-), CoB(9), and NiB(9)(+)are computed to be stable minima at the BP86/TZVPP DFT level. Stochastic searches of the singlet and triplet potential energy surfaces show the planar hypercoordinate D(8h) CoB(8)(-) (1) and D(9h) FeB(9)(-) (2) singlet isomers to be the global minima. Their double aromatic character with 6 pi and 10 radial electrons is documented by detailed NICS(zz) grid and CMO-NICS(zz) analyses at PW91/TZVPP. These results encourage gas phase investigations of these two exotic anions. Although isoelectronic with D(9h) FeB(9)(-) (2), CoB(9) and NiB(9)(+) prefer nonplanar structures, triplet 3-aT for the former and singlet 4-a for the latter.

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Section: Introductionmentioning

confidence: 99%

Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel

Ito

et al. 2008

Inorg. Chem.

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“…Its electronic configuration is spin singlet. A five‐membered tungsten ring is supported by a planar pentacoordinate carbon atom, which has only been known for coordination to coinage metals or nonmetals thus far 36–39. In this calculated 0 K geometry, the center carbon is slightly off from the plane of the tungsten ring.…”

Section: Resultsmentioning

confidence: 93%

δ and σ vs. π conflicting aromatic pentagonal ring of tungsten with a planar pentacoordinate carbon at the ring center

Yamaguchi

2009

Int J of Quantum Chemistry

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Density functional theory calculations have predicted a planar dicationic nanocluster CW 5 2ϩ consisting of a five-membered tungsten ring and a planar pentacoordinate carbon atom located at the ring center. Although the regularpentagonal tungsten ring has strong aromaticity as a whole in terms of a magnetic criterion, detailed analyses have suggested that it is conflicting d-orbital aromaticity in which ␦-and -aromaticity coexist with relatively weak -antiaromaticity. The system is unique in that ␦-aromaticity is involved in conflicting aromaticity, as well as being found in a conjugated ring consisting of more than three metal atoms. Although the planar pentagonal cluster ion is not the global minimum on the potential energy surface of CW 5 2ϩ , molecular dynamics simulations suggest that the planar species is fairly stable under mild conditions.

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“…The planar hypercoordinate carbon species, including penta-, hexa-and heptacoordinate carbon, have been recently studied by several research groups [209][210][211][212].…”

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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D₅_h Cu₅H₅X: Pentagonal Hydrocopper Cu₅H₅ Containing Pentacoordinate Planar Nonmetal Centers (X = B, C, N, O)

Cited by 64 publications

References 14 publications

Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel

Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel

δ and σ vs. π conflicting aromatic pentagonal ring of tungsten with a planar pentacoordinate carbon at the ring center

Chemical structure and reactivity by means of quantum chemical topology analysis

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