Article
Chemistry, Multidisciplinary
Luis Leyva-Parra, Luz Diego, Osvaldo Yanez, Diego Inostroza, Jorge Barroso, Alejandro Vasquez-Espinal, Gabriel Merino, William Tiznado
Summary: In this study, the first global minima containing a planar hexacoordinate carbon (phC) atom are reported, achieved by replacing oxygen with heavy chalcogens to induce a negative charge on the C atom. Detailed chemical bonding analyses indicate that carbon is covalently bonded to chalcogens and ionically connected to alkali metal cations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Chen Chen, Meng-hui Wang, Lin-Yan Feng, Lian-Qing Zhao, Jin-Chang Guo, Hua-Jin Zhai, Zhong-hua Cui, Sudip Pan, Gabriel Merino
Summary: We report a class of clusters containing a planar hexacoordinate silicon atom, and describe their structures and properties in detail. Heavier alkaline-earth atoms stabilize the peripheral ring by forming covalent bonds with silicon, while lighter homologues exhibit repulsive interactions due to electrostatic forces. Furthermore, we find that the planarity of the silicon core and the attractive nature of all six contacts are maintained in N-heterocyclic carbene and benzene-bound complexes, which has important practical applications.
Article
Physics, Applied
Jianpei Xing, Bo Zhao, Xin Qu, Xue Jiang, Jijun Zhao
Summary: In this study, a stable hexagonal 2D W@B-12(NCCN)(3) monolayer with planar hypercoordinate motifs was constructed. It exhibited unusual stability and magnetic properties, making it a potential candidate for high-density memory devices. These findings provide valuable guidance for the design of 2D magnets with planar hypercoordination and unusual functionality.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Amlan J. Kalita, Indrani Baruah, Kangkan Sarmah, Ritam R. Borah, Farnaz Yashmin, Ankur K. Guha
Summary: Planar pentacoordinate zinc group elements (M = Zn, Cd, Hg) were computationally found to be at a global minimum in Li5M+ clusters due to the presence of multicentric bonds. A similar global minimum planar pentacoordinate structure is found in Na5Zn+ and Na5Cd+ clusters.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Chen Chen, Yu-qian Liu, Zhong-hua Cui
Summary: The study explores the stability of planar pentacoordinate beryllium with six valence electrons, which is only constructed by s-block metals in BeM5+ (M = Cu, Ag, Au). The bonding in ppBe can be regarded as a result of sigma aromaticity originating from three delocalized s orbitals and electron sharing with doublet M-5(+) motifs.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Rui Sun, Caixia Yuan, Hua-Jin Zhai, Yan-Bo Wu
Summary: In this work, we computationally designed a series of aluminum chalcogenide clusters NAl4X4+ (X = S, Se, Te) with a desired planar tetracoordinate nitrogen and significantly improved chemical stability. These clusters are stabilized by peripheral chalcogen atoms and electron-compensated aluminum atoms via X ? Al p back bonds.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jiashu Yang, Linke Yu, Fengyu Li
Summary: Through first principles calculations, it was found that only the AlB4 monolayer is stable in the planar octacoordinate motif, which can be used for electrocatalyzing the hydrogen evolution reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Amlan J. Kalita, Namrata Gohain, Abhik Bordoloi, Ankur K. Guha
Summary: Planar hypercoordination in carbon is observed in the CCu2Be3H4 cluster, which exhibits a planar pentacoordinate carbon species as the global minimum. The cluster is a 16-electron species that is thermodynamically and kinetically very stable. Bonding analyses reveal the presence of 2π/6σ double aromaticity in the cluster. A low-energy isomerization pathway indicates a sufficient lifetime for experimental detection of the cluster.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Krishnan Thirumoorthy, Venkatesan S. Thimmakondu
Summary: Novel flat crown ether molecules were characterized in silico using density functional theory. The molecules showed higher selectivity in chelation due to their high symmetry and structural rigidity. Theoretical binding energies and Gibbs free energies were calculated to evaluate the binding affinities of the crown ether molecules.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Hai-xia Li, Meng-hui Wang, Quan Li, Zhong-hua Cui
Summary: Due to the electron deficiency of boron, a triangular network is the most common structure for isolated boron clusters and 2D boron sheets. However, this network is unconventional for other main-group elements. This study discovered that the Be2M (M = Al and Ga) 2D monolayer with planar hexacoordinate Be/Al/Ga motifs is the lowest-energy structure. Additionally, Be2Al and Be2Ga were found to be intrinsic phonon-mediated superconductors with compressive strain enhancing their critical temperature.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Gai-ru Yan, Yu-qian Liu, Xin-bo Liu, Meng-hui Wang, Zhong-hua Cui, Sudip Pan
Summary: Planar hexacoordination (ph) has been rarely reported in the literature. Recent electronic structure calculations predict the existence of anionic planar hexacoordinate beryllium and magnesium clusters, phBe/Mg, which have high kinetic stability and could be confirmed experimentally. These clusters are covalently bonded with six carbon centers and contain bridging positions occupied by M (Al, Ga for phBe and Ga, In, Tl for phMg). The bonding between Be/Mg and the carbon centers in phBe/Mg is double aromatic (s + p) in nature, involving 7c-2e delocalized s bonds and p bonds.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Li-Xia Bai, Jin-Chang Guo
Summary: Introducing four peripheral Te/Po auxiliary atoms is an effective strategy to flatten the tetrahedral structure of ptC CAl4X4 (X = Te, Po). Unbiased density functional theory (DFT) searches and high-level CCSD(T) calculations suggest that these ptC species are the global minima on the potential energy surfaces. Bonding analyses indicate that 40 valence-electron (VE) is ideal for the ptC CAl4X4 (X = Te, Po): one delocalized p and three s bonds for the CAl4 core; four lone pairs (LPs) of four X atoms, eight localized Al-X s bonds, and four delocalized Al-X-Al p bonds for the periphery.
Article
Chemistry, Multidisciplinary
Meng-hui Wang, Zhong-hua Cui, Sheng Wang, Quan Li, Jijun Zhao, Zhongfang Chen
Summary: Using a starlike Be6Au7- cluster as a building block, a two-dimensional binary metal material Be2Au monolayer was theoretically designed. The monolayer exhibits planar hexacoordinate motifs, rare Dirac node-loops, and phonon-mediated superconductivity with a critical temperature of 4.0 K that can be enhanced by compressive strain.
Article
Chemistry, Physical
Diego Inostroza, Luis Leyva-Parra, Osvaldo Yanez, J. Cesar Cruz, Jorge Garza, Victor Garcia, Venkatesan S. Thimmakondu, Maria L. Ceron, William Tiznado
Summary: By substituting protons in a bispentalene derivative, a new compound Si6C18 with two planar tetracoordinate carbons is produced. The new compound Si6C18 exhibits kinetic stability and meets the characteristics of an aromatic system.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Prasenjit Das, Pratim Kumar Chattaraj
Summary: Density functional theory (DFT) is used to explore the structure, stability, and bonding in systems with planar tetracoordinate carbon. The study reveals the stable planar form in both neutral and mono-anionic systems, with strong electron donation from ligand atoms to the carbon atom.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
