Article
Biochemistry & Molecular Biology
Yong-Xia Li, Li-Xia Bai, Jin-Chang Guo
Summary: As an important aspect of chemical bonding research, there has been significant interest in planar tetracoordinate carbon (ptC) compounds. However, their heavier counterparts, planar tetracoordinate silicon, germanium, tin, lead (ptSi/Ge/Sn/Pb) systems, are more scarce. This study expands on the scarce 18-valence-electron (ve) ptSi/Ge system by predicting a series of ternary 18 ve XBe4H5- (X = Si, Ge, Sn, Pb) clusters. These clusters were found to be true global minimums (GMs) on their potential energy surfaces and possessed unique structural traits. The 18 ve are ideal for these ptX clusters due to their delocalized bonding and double aromaticity, which were crucial for cluster stability.
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, Multidisciplinary
Xiao-Kun Zhao, Chang-Su Cao, Jin-Cheng Liu, Jun-Bo Lu, Jun Li, Han-Shi Hu
Summary: Graphene-like materials with s, p, and d-block elements have been extensively studied, while materials with f-block elements are lacking. In this study, a unique two-dimensional material composed of the f-block element moiety of uranyl was discovered. This material exhibits a graphene-like geometry and possesses a rare type of one-dimensional Heisenberg chain with p-orbital antiferromagnetism, which may be valuable for applications in antiferromagnetic spintronics.
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, Multidisciplinary
Yuwei Zhang, Caiyun Zhang, Yirong Mo, Zexing Cao
Summary: Designing and synthesizing stable compounds with planar tetracoordinate silicon (ptSi) centers is a challenging goal for chemists. A series of potential aromatic ptSi compounds, particularly Si-16-5555, have been theoretically designed and computationally verified for their high stability, with unique bonding and electronic properties. The research shows that the conventional aromaticity rule does not apply in this case, and the electron donation from peripheral conjugated rings plays a crucial role in stabilizing the compounds.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Tian-Kai Li, Xiao-Juan Ye, Lan Meng, Chun-Sheng Liu
Summary: Integration of 2D carbon materials with planar tetracoordinate carbon (ptC) and negative Poisson's ratio (NPR) is essential for multifunctional energy-storage devices. We theoretically design a ptC-containing 2D carbon allotrope called THFS-carbon, which exhibits excellent dynamical, thermal, and mechanical stabilities. As a promising anode material for sodium-ion batteries, THFS-carbon demonstrates high storage capacity, low diffusion energy barrier, low open-circuit voltage, and good reversibility for Na insertion/extraction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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
Crystallography
Yoshiaki Daigo, Akio Ishiguro, Yoshikazu Moriyama, Ichiro Mizushima
Summary: In this study, homo-epitaxial 4H-SiC films were successfully grown by adjusting the Cl/Si ratio and C/Si ratio in the CVD process. It was found that the formation of Si islands can be suppressed by decreasing the C/Si ratio.
JOURNAL OF CRYSTAL GROWTH
(2021)
Article
Chemistry, Physical
Joonghan Kim, Eunji Park, Jeongmin Park, Jungyoon Kim, Wonil Seo, Dakyeung Oh, Junho Lee, Tae Kyu Kim
Summary: We have re-examined the existence of planar tetracoordinate F (ptF) atoms using high-level ab initio methods. Our calculations indicate that the planar structures suggested previously are actually transition states, not the minimum energy states. The overestimation of the cavity size by density functional theory calculations has led to erroneous conclusions about the existence of ptF atoms. The existence of ptF atoms is plausible if a sufficiently large cavity formation can accommodate the central F(-) ion.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Review
Chemistry, Multidisciplinary
Max M. Hansmann
Summary: For decades, diazoalkenes have been proposed as reactive intermediates in organic chemistry, but their direct spectroscopic detection has been challenging. In the 1970s and 1980s, several groups indirectly explored their existence through trapping experiments or directly discovered them through matrix-isolation studies. In 2021, both our group and the Severin group independently reported the synthesis and characterization of the first room-temperature stable diazoalkenes, opening up a rapidly expanding research field. So far, four different classes of N-heterocyclic substituted room-temperature stable diazoalkenes have been reported, showcasing their unique properties and reactivity, such as N-2/CO exchange and their utilization as vinylidene precursors in organic and transition metal chemistry.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Peng Fu, Dong-Chun Yang, Ran Jia, Zhi-Jun Yi, Zhi-Feng Liu, Xiao Li, Roberts Eglitis, Zhong-Min Su
Summary: In this work, a silicon-based counterpart of T-carbon, named T-Si, was designed using density functional theory calculations. The stability of T-Si was confirmed from energetic, mechanical, lattice dynamic, and thermodynamic aspects. Due to space extrusion, delocalized electrons on Si-4 tetrahedrons are squeezed onto inter-tetrahedron Si-Si bonds, making T-Si metallic. Its electronic conductivity was predicted and discussed, and with a low density of 0.869 g/cm(3), T-Si can even float on water, paving the way for future spacecraft and automobile applications.
Review
Chemistry, Multidisciplinary
Hendrik F. T. Klare, Lena Albers, Lars Suesse, Sebastian Keess, Thomas Mueller, Martin Oestreich
Summary: The history of silyl cations had a dramatic beginning, as they were once considered impossible to isolate in the condensed phase. However, their actual characterization in solution and solid state changed this perception, leading to wide acceptance and promising applications in synthetic chemistry. Silyl cations are known for their enormous electrophilicity and reactivity, making them key compounds in various chemical reactions.
Article
Chemistry, Inorganic & Nuclear
Li-Juan Zhang, Bin Yang, Da-Zhi Li, Ling Pei, Umar Farooq, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu
Summary: A systematic study of the structures and electronic properties of V-2-doped silicon clusters, V2Sin-/0 (n = 7-14), was conducted. It was found that the V2Si12 cluster has the highest detachment energy, while V2Si7 and V2Si14 clusters have lower detachment energies. The stability of structures in V2Sin- clusters with different sizes was analyzed, and a correlation between the bond order of V-V bond and the electron density was observed.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Alexander Kolesnikov, Yury Kryukov, Marat Gafurov, Viktor Bodnarchuk
Summary: Based on the correlation between plasma glow and magnetic field, a model and corresponding software are proposed to predict the erosion shape of magnetron sputtering system (MSS) target, providing a means to simplify the design process and effort required for designing multi-magnet systems.
Review
Chemistry, Inorganic & Nuclear
Dmitry M. Lyubov, Alexander A. Trifonov
Summary: This review summarizes the achievements in the synthesis of isolable Ln(ii) (Ln = Sm, Eu, Yb) alkyl complexes, and discusses their application in stoichiometric and catalytic reactions.
INORGANIC CHEMISTRY FRONTIERS
(2021)