Abstracts Book - IMRC 2018

• SD1-P013
EXPLOITING THE SIMILARITY OF THE Al13 CLUSTER WITH At FOR
CANCER TREATMENT: A DFT AND QTAIM STUDY
Bertha Molina Brito 1 , Jorge Ramón Soto Mercado 1 , Jorge Javier Castro Hernández 2
1 Universidad Nacional Autónoma de México, Departamento de Física, Facultad de Ciencias,
Mexico. 2 Centro de Investigación y de Estudios Avanzados del IPN - CINVESTAV, Departamento
de Física, Mexico.
The alpha emitter Astatine-211, a not naturally occurring isotope, is considered
one of the most promising radionuclides for targeted alpha therapy (TAT) in
cancer treatment. However, due to the scarcity and short half-life of all At
isotopes, its use has been hindered by its not well understood chemistry and
the in vivo deastatination mechanism. Hence, any attempt to better understand
its behviour in TAT is imperative. Adding efforts in this direction, in a previous
theoretical study we showed that the halogen and alkali bonding with Al 13 and
At, presented a strong similarity on their charge transfer processes, providing a
promising proof of concept that the Al 13 cluster mimics the behaviour of At. In
this work we extend our study on the possible chemical similarities between Al 13
and At, and perform scalar relativistic ZORA-DFT calculations on the compounds
corresponding to the astatination of aryliodonium salts, which have been
considered as possible precursors for the synthesis of 211 At labeled tracers.
Next, we predict stable configurations when interchange At by Al 13 and estimate
the changes in the system entropy to explore the selectivity on the formation of
these compounds. Finally, we compare the corresponding molecular structures
of these compounds obtained atoms in molecule (AIM) calculations.
Acknowledgment:
The authors acknowledge to the Direción General de Cómputo y de Tecnologías
de la Información (DGTIC-UNAM) for providing Supercomputing resources on
“Miztli” through the project LANCAD-UNAM-DGTIC-298.
Keywords: DFT, Astatine, Al13
Presenting authors email: mlnbrt@ciencias.unam.mx