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Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0
A variety of researches on boron oxide clusters have indicated the key role of boronyl (BO) group in the structures and bonding. Based upon global...
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Modular bonding picture for aromatic borometallic molecular wheels
Borometallic molecular wheel is a special class of clusters with a planar ring of boron atoms surrounding a transition metal center, and its...
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Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes
Cage-like and core-shell metallo-borospherenes exhibit interesting structures and bonding. Based on extensive global searches and first-principles...
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First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis
A perfectly planar Al 13 + cluster (CI) and a quasi-planar Al 13 + cluster (CII) have been found for the first time. Both clusters have a triangular core...
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A sandwich-type cluster containing Ge@Pd3 planar fragment flanked by aromatic nonagermanide caps
Sandwich-type clusters with the planar fragment containing a heterometallic sheet have remained elusive. In this work, we introduce the...
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Axially Chiral Cage-Like B38+ and B382+: New Aromatic Members of the Borospherene Family
The successive discoveries of the cage-like D 2d B 40 −/0 and C 3 / C 2 B 39 − mark the onset of borospherene chemistry. Based on extensive global minimum...
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Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube
The water octamer with its cubic structure consisting of six four-membered rings presents an excellent cluster system for unraveling the cooperative...
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Novel B-C binary fullerenes following the isolated B4C3 hexagonal pyramid rule
B-C binary monolayers and fullerenes (borafullerenes) have received considerable attention in recent years. Inspired by the newly reported B 4 C 3 ...
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δ and φ back-donation in AnIV metallacycles
In all known examples of metal–ligand (M–L) δ and φ bonds, the metal orbitals are aligned to the ligand orbitals in a “head-to-head” or...
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Probing the Fluxional Bonding Nature of Rapid Cope rearrangements in Bullvalene C10H10 and Its Analogs C8H8, C9H10, and C8BH9
Bullvalene C 10 H 10 and its analogs semibullvalene C 8 H 8 , barbaralane C 9 H 10 , and 9-Borabarbaralane C 8 BH 9 are prototypical fluxional molecules with rapid...
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The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods
Noncovalent interactions are ubiquitous and have been well recognized in chemistry, biology and material science. Yet, there are still recurring...
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Applying the Jellium model to octacarbonyl metal complexes
The recently reported octacarbonyl metal complexes M(CO) 8 (M = Ca, Sr, Ba) feature interesting bonding structures. In these compounds, the bond order...
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Boron Clusters
Besides the conventional allotrope of the p-block non-metal element boron, like $$\alpha $$ -rhombohedral, $$\beta $$ -rhombohedral, and $$\gamma...
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Dynamic fluxionality of ternary Mg2BeB8 cluster: a nanocompass
A series of fluxional planar boron and boron-based binary clusters have evoked considerable interest of chemists. Here we propose the first ternary...
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Manifestation of exo-cyclic aromaticity in triangular heterocyclic \(\hbox {B}_{2}\hbox {F}_{2}\)X systems (X \(=\) O, S, Se, NH)
Aromaticity is an important concept in chemistry which extends over a wide range of molecular systems and imparts unique features to the molecules...
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Structural and Electronic Properties of Nano-brass: CuxZny (x + y = 11 − 13) Clusters
Cu–Zn brasses are one kind of the typical Hume-Rothery alloys, of which the phase stability mechanisms are decided by the electronic effects. Cu–Zn...
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A flat carborane with multiple aromaticity beyond Wade–Mingos’ rules
It is widely known that the skeletal structure of clusters reflects the number of skeletal bonding electron pairs involved, which is called the...
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(C6H6Cr)n&B40 (n = 1–6): Exohedral Borospherene Complexes with Cage-like B40 as an Effective Ligand with Multiple Coordination Sites
The newly discovered cage-like borospherene D 2 d B 40 with two η 6 -B 6 hexagons and four η 7 -B 7 heptagons on the surface may serve as an effective...
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Structure and bonding of new boron and carbon superpolyhedra
Using the DFT methods, we computationally predict the stability of cage compounds E 4n R n (E = B, C; R = H, F; n = 4, 8, 12, 24) based on Platonic...
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Spherical trihedral metallo-borospherenes
The discovery of borospherenes unveiled the capacity of boron to form fullerene-like cage structures. While fullerenes are known to entrap metal...
