Recent Advances in Planar Tetracoordinate Carbon Chemistry

Merino, Gabriel; Méndez‐Rojas, Miguel A.; Vela, Alberto García; Heine, Thomas

doi:10.1002/chin.200720274

Cited by 10 publications

(10 citation statements)

References 50 publications

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“…Their energies, the lowest vibrational frequencies and the HOMO-LUMO gaps are shown in Table 1 As shown in Figure 1, the singlet D 8h FeB 8 , respectively. Further, it can be suggested that the first row transition metal with relatively large radius may be more suitable for the eight-membered boron ring than main group elements to form multi-center bond of planar hypercoordination atom due to the participation of the d orbital of transition metal.…”

Section: Structuresmentioning

confidence: 99%

Boron rings containing planar octacoordinate iron and cobalt

Tang

Zhang

2009

Sci. China Ser. B-Chem.

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The boron rings containing planar octacoordinate transition metals, D 8h FeB 8 2− , CoB 8 − and CoB 8 3+ , C 2v FeB 8 , D 2h CoB 8 + and CoB 8 , are optimized with all real vibrational frequencies at the B3LYP/6-311+G* level of the theory. The D 8h FeB 8 2− and CoB 8 − isomers are global minima, while D 8h CoB 8 3+ is only local minimum. The electronic structure character of these systems is revealed by natural bond orbital (NBO) analysis, showing that the boron rings containing planar octacoordinate transition metals have stability and aromaticity with six π electrons. The aromaticity is confirmed by nucleus independent chemical shifts (NICS) calculations.planar octacoordinate iron, planar octacoordinate cobalt, aromatic properties, B3LYP/6-311+G*

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Section: Structuresmentioning

confidence: 99%

Boron rings containing planar octacoordinate iron and cobalt

Tang

Zhang

2009

Sci. China Ser. B-Chem.

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“…Considerable progress has been achieved on the theoretical prediction and experimental realization of these species with tetracoordinate planar carbons [25][26][27] . The recent theoretical and experimental confirmations of tetracoordinate planar carbons, in D 4h symmetry Al 4 C − [6] , C 2v symmetry Al 3 XC and Al 3 XC − (X=Si, Ge) [9] , and CAl 4 2− [8] , have stimulated extensive interest in searching for new tetracoordinate and other hyper-coordinate planar carbon species.…”

Section: Introductionmentioning

confidence: 99%

Boron rings containing planar octa-and enneacoordinate cobalt, iron and nickel metal elements

Luo

2008

Sci. China Ser. B-Chem.

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For a series of boron rings with planar hyper-coordinate 8th group transition metal atoms, singlet 1 FeB 8 −2 , multiplet k FeB 9 n (n = −1, k = 1; n = 0, k = 2), singlet 1 CoB 8 n (n = −1, +1, +3), multiplet k CoB 9 n (n = +1, k = 2; n = 0, k = 1) and singlet 1 NiB 9 + , the geometry structures have been optimized to be local minima on corresponding potential hyper-surfaces. The electron structures are discussed by orbital analysis and the aromaticity is predicted by nucleus-independent chemical shifts calculation at both the B3LYP/6-311+G* and BP86/6-311+G* levels of theory, respectively. The results suggest that all these structures with high symmetry planar geometries are stable and have aromatic properties with six π valence electrons. planar hyper-coordinate, transition metal, DFT

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“…Since then, several molecules containing this atypical ptC have been predicted and synthesized. 2−10 Planar tetracoordinated nitrogen, ptN, also has been predicted in NAl 4 − and NSiAl, 8 and then in M n N (M = BH, B, Al, Ga, In; n = 4, 5) and NAl 3 X (X = N, P, As). 11−14 The main focus of the design and rationalization of ptC and ptN has been on gas phase species, whereas the technological interest in materials is likely to be higher, because they can be more stable, made in larger quantities, and have interesting macroscopic properties.…”

Section: Introductionmentioning

confidence: 96%

Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N

2016

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ABSTRACT:The top monolayers of surface carbides and nitrides of Co and Ni are predicted to yield new stable 2D materials upon exfoliation. These 2D phases are p4g clock reconstructed, and contain planar tetracoordinated C or N. The stability of these flat carbides and nitrides is high, and ab initio molecular dynamics at a simulation temperature of 1800 K suggest that the materials are thermally stable at elevated temperatures. The materials owe their stability to local triple aromaticity (π, σ-radial, and σ-peripheral) associated with binding of the main group element to the metal. All predicted 2D phases are conductors, and the two alloys of Co are also ferromagnetic, a property especially rare among 2D materials. The preparation of 2D carbides and nitrides is envisioned to be done through surface deposition and peeling, possibly on a metal with a larger lattice constant for reduced affinity.

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Recent Advances in Planar Tetracoordinate Carbon Chemistry

Cited by 10 publications

References 50 publications

Boron rings containing planar octacoordinate iron and cobalt

Boron rings containing planar octacoordinate iron and cobalt

Boron rings containing planar octa-and enneacoordinate cobalt, iron and nickel metal elements

Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N

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