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Quantitative Measurement of Intrathecally Synthesized Proteins in Mice

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Molecular CsF5 and CsF2+.

Andrey Yu Rogachev¹, Mao-Sheng Miao^2,3, Gabriel Merino⁴

¹Dept. of Biological and Chemical Sciences, Illinois Institute of Technology (USA).

Angewandte Chemie (International Ed. in English)

|June 4, 2015

Summary

This summary is machine-generated.

The study computationally identifies a D5h star-like cesium pentafluoride (CsF5) structure as a local minimum. This CsF5 isomer is stable against decomposition but can rearrange to a more stable Cs(+)F5(-) complex.

Keywords:

breaking into cores cesium fluorides polyfluoride anions quantum chemistry

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Area of Science:

Computational chemistry
Inorganic chemistry
Quantum chemistry

Background:

The study investigates the structural properties and stability of cesium pentafluoride (CsF5) and cesium difluoride (CsF2+) ions.
It explores potential isomers and decomposition pathways for these compounds.

Purpose of the Study:

To computationally determine the stability and structure of the D5h star-like CsF5 isomer.
To investigate the metastability of CsF2+ isomers.
To analyze the electronic structure and bonding characteristics of these cesium fluoride species.

Main Methods:

Density Functional Theory (DFT) calculations were employed to explore the potential energy surface of CsF5.
Computational modeling was used to predict molecular geometries, energies, and transition states.

Main Results:

The D5h star-like CsF5 isomer was found to be a local minimum on the potential energy surface, with significant activation energies for decomposition.
Exothermic decomposition pathways to CsF + 2F2 or CsF3 + F2 were identified.
Rearrangement to a more stable Cs(+)F5(-) isomer was computed.
Two isomeric forms of the CsF2+ ion were found to be metastable.

Conclusions:

The D5h star-like CsF5 is a kinetically stable species, though thermodynamically less favorable than the Cs(+)F5(-) isomer.
The core 5p levels of cesium play a role in the bonding of symmetrical CsF5 structures.
The findings provide insights into the complex chemistry of hypervalent main group fluorides.