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Related Experiment Video

Updated: May 12, 2026

Total Internal Reflection Absorption Spectroscopy (TIRAS) for the Detection of Solvated Electrons at a Plasma-liquid Interface

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Published on: January 24, 2018

How does the solvation unveil AtO+ reactivity?

Tahra Ayed¹, Mahamadou Seydou, Florent Réal

¹CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.

The Journal of Physical Chemistry. B

|March 30, 2013

Summary

This summary is machine-generated.

The AtO(+) ion

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Area of Science:

Nuclear chemistry
Quantum chemistry
Radiopharmaceutical chemistry

Background:

The AtO(+) molecular ion is a potential precursor for radiotherapeutic agents.
Its reactivity in aqueous solution appears hindered by quantum spin rules.

Purpose of the Study:

To investigate the spin state changes of AtO(+) in aqueous solution.
To rationalize the observed reactivity of AtO(+) with closed-shell species.

Main Methods:

Relativistic quantum calculations were employed.
Implicit solvation models were coupled with calculations.
Simulations focused on stable AtO(+)(H2O)6 clusters.

Main Results:

Specific interactions with water molecules induce a spin change in AtO(+).
The ground state transitions from triplet (gas phase) to Kramers-restricted closed-shell (solution).

Conclusions:

This spin change explains AtO(+) reactivity with closed-shell species in water.
It may clarify differences in astatine reactivity between "wet" and "dry" production processes.