Hypervalent Iodine with Linear Chain at High Pressure

  title={Hypervalent Iodine with Linear Chain at High Pressure},
  author={Shubo Wei and Jianyun Wang and Shiyu Deng and Shoutao Zhang and Quan Li},
  journal={Scientific Reports},
Iodine is an element of fascinating chemical complexity, and numerous hypervalent iodine compounds reveal vital value of applications in organic synthesis. Investigation of the synthesis and application of new type of hypervalent iodine compound has extremely significant meaning. Here, the formation of CsIn (n > 1) compounds is predicted up to 200 GPa using an effective algorithm. The current results show that CsI3 with space group of Pm-3n is thermodynamically stable under high pressure… 
9 Citations
High-Pressure Structures and Superconductivity of Barium Iodide
Generally, pressure is a useful tool to modify the behavior of physical properties of materials due to the change in distance between atoms or molecules in the lattice. Barium iodide (BaI2), as one
Globally stable structures of LixZn (x = 1-4) compounds at high pressures.
This work theoretically investigated the LixZn compounds at pressures of 0 to 100 GPa and found several stable structures with a variety of stoichiometries and the phase diagram on the Li-rich side under high pressure.
Chemistry under high pressure
Thanks to the development of experimental high-pressure techniques and methods for crystal-structure prediction based on quantum mechanics, in the past decade, numerous new compounds, mostly binary,
Modern level for properties prediction of iodine-containing organic compounds: the halogen bonds formed by iodine
The modern concepts on specific features of anisotropy of the electron density of valence shells of bound atoms and chemical bonds providing the successful description of the properties of halogen
Alkali-Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?
The suggestion emerges that the MX3 system may be alternatively described as an MX-X2 complex rather than the M+X3- ion pair, supported by bonding analyses showing low electron densities at the bond critical points and natural bond orders between the MX and X2 moieties.
Solution‐Grown Hypervalent CsI3 Crystal for High‐Sensitive X‐Ray Detection
Herein, a novel binary compound hypervalent CsI3 crystal is designed for X‐ray detection. Solution‐grown rod‐like CsI3 single crystal is identified as a semiconductor with a bandgap of 1.79 eV and
Revisiting the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents
The results prove that f‐functions (in either Pople, Dunning, or Ahlrichs basis set series) are indispensable to predict the correct rate‐determining step of hypervalent iodine reagents.
Pressure‐Tailored Band Engineering for Significant Enhancements in the Photoelectric Performance of CsI3 in the Optical Communication Waveband
The bandgap and type of optical transition are key factors in determining the functionalities and applications of photoelectric materials. However, it is extremely difficult to modulate the bandgap


Superconductive sodalite-like clathrate calcium hydride at high pressures
In the stoichiometry CaH6 a body-centered cubic structure with hydrogen that forms unusual “sodalite” cages containing enclathrated Ca stabilizes above pressure 150 GPa, and the resultant dynamic Jahn–Teller effect helps to enhance electron–phonon coupling and leads to superconductivity of CaH 6.
High-pressure phase transition of cesium chloride and cesium bromide.
This work systematically investigated the high-pressure structural transition of cesium halides up to 200 GPa using an effective CALYPSO algorithm and predicted several thermodynamically favored high- pressure phases for cesum chloride and cesarium bromide (CsBr).
Spiral chain O4 form of dense oxygen
The prediction of the dissociation of molecular oxygen into a polymeric spiral chain O4 structure (space group I41/acd, θ-O4) above 1.92-TPa pressure is reported here using the particle-swarm search method.
The Configuration of the Triiodide Group in Ammonium Triiodide Crystals
Because of the usual methods of preparation, the triiodides of the alkali metals and of ammonium have sometimes been considered to be addition products of the simple iodides and iodine, into which
Structural evolution of carbon dioxide under high pressure.
This work is able to identify two 6-fold structures of solid CO2 with Pbcn and Pa3 symmetries that become stable at pressures close to 1 TPa, providing a good measure of the resistivity of C toward forming hypervalent compounds with nonmetallic elements and of the barrier of reaction involving C-O bonds.
The Chemistry of Hypervalent Molecules
Molecules formed from atoms of Groups V–VIII of the periodic table in their higher valences are studied and a general theory for their electronic and geometric structure is presented. These
Potassium iodide + silver iodide phase diagram. High ionic conductivity of KAg4I5
The phase diagram of the KI+AgI system has been redetermined. Two intermediate compounds have been identified. K2AgI3 is stable up to 130°C. At higher temperatures it undergoes a solid state
Unexpected Stable Stoichiometries of Sodium Chlorides
These experiments establish that compounds violating chemical intuition can be thermodynamically stable even in simple systems at nonambient conditions.
Hypervalent iodine chemistry in synthesis: scope and new directions.
This contribution summarizes recent achievements and highlights key findings and developments that will influence future research and lead to novel applications of hypervalent iodine reagents in synthesis.
Valency and Molecular Structure
THE connexion between the numerical valency exhibited by an atom and the number of its outside electrons, which prevailed in certain pre-wave mechanical theories of valency and in the theory of