2008/01/01 by Julie Champion, Mahamadou Seydou, Andréa Sabatié‐Gogova +4 · 2 citations
Materials Science · Medicine · Physics and Astronomy · Social Sciences · #Advanced Chemical Physics Studies #Employment, Labor, and Gender Studies #Human Rights and Immigration #Labor Law and Work Dynamics #Magnetism in coordination complexes #Metal complexes synthesis and properties
paper · doi:10.1039/c1cp20512a
openalex publication_date 2008/01/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/04/28
A cost-effective computational methodology designed to study astatine (At) chemistry in aqueous solution has been established. It is based on two-component spin-orbit density functional theory calculations and solvation calculations using the conductor-like polarizable continuum model in conjunction with specific astatine cavities. Theoretical calculations are confronted with experimental data measured for complexation reactions between metallic forms of astatine (At(+) and AtO(+)) and inorganic ligands (Cl(-), Br(-) and SCN(-)). For each reaction, both 1:1 and 1:2 complexes are evidenced. The experimental trends regarding the thermodynamic constants (K) can be reproduced qualitatively and quantitatively. The mean signed error on computed Log K values is -0.4, which corresponds to a mean signed error smaller than 1 kcal mol(-1) on free energies of reaction. Theoretical investigations show that the reactivity of cationic species of astatine is highly sensitive to spin-orbit coupling and solvent effects. At the moment, the presented computational methodology appears to be the only tool to gain an insight into astatine chemistry at a molecular level.