From classical relativistic molecular physics to computational molecular material science

Ramiro Arratia-Perez
Universidad Andrés Bello, Santiago, Chili.
rarratia@unab.cl
Vendredi 7 Juin 2013, 11^h00
bibliothèque LCT, tour 12 - 13, 4e étage

In this talk I will cover part of the research evolution of my research group by highlighting some of the published work in the last five years. I will start with a classical topic studied by the Dirac molecular equation to illustrate the role of spin-orbit effects by switching off the Jahn-Teller effect in PtF₆(g).¹ Our result is in accordance with the observation of the ¹⁹F and ¹⁹⁵Pt high-resolution nuclear magnetic resonance spectra and its undisturbed IR and Raman spectra.

We have studied the antenna effect and the nature of the metallic bond in a series of complexes of the type [Cp₂-TMi-M-Cp₂] (where TM = Re and M = Y, La, Lu, Yb, Ac; also TM = Os and M = Th). The results obtained in this work show that the interaction between the transition metal and lanthanide atoms is mainly ionic in all cases, whilst for the case of actinide atoms this interaction becomes significantly more covalent. For example, the effective direction of the electron transfer Re → Ac center allows us to propose that the [Cp₂ReAcCp₂] complex is an ideal candidate for NIR technologies.²

Success in cancer chemotherapy is based on the selectivity of some drugs to induce tumor cell death without affecting normal cells. In that respect, some metal-based drugs appear to be promising in the development of efficient anticancer agents. We evaluated the efficacy of the anionic hexa-iodo rhenium selenide cluster, Re₆Se₈I₆^3-, which was predicted some years ago to be luminescent, to selectively increase tumor cell death, leaving non-tumoral cells unaffected. Our results suggest that this cluster could be useful for the development of novel and efficient metal-based antitumor drugs for the diagnosis and treatment of cancer.³

REFERENCES

[1] L. Alvarez-Thon, J. David, R. Arratia-Pérez, and K. Seppelt. Phys. Rev. A 77 034502 (2008)
[2] J. Murillo, F. Ferraro, D. Paez-Hernandez, A. Muñoz-Castro, and R. Arratia-Pérez, submitted
[3] C. Echeverría, A. Becerra, F.Nuñez-Villena, A. Muñoz-Castro, J. Stehberg, Z. Zheng, R. Arratia-Perez, F. Simon, and R. Ramírez-Tagle. New J. Chem. 36 927 (2012)