THE CHEMISTRY OF HETEROBORANE CLUSTERS: MOLECULAR ARCHITECTURES AND BEYOND

J.Z. DAVALOS; R. NOTARIO; D. HNYK; J. HOLUB; L. LAIN; A. TORRE; D.R. ALCOBA; O.B. OÑA; J.A. SANTABALLA; M. CANLE-L; J.M. OLIVA

Badajoz

Congreso; NINETH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA-2014); 2014

The properties of polyhedral heteroborane clusters, and specially carboranes [1], are emerging as potential tools in materials sciences and biochemical processes [2]. In the last few years we have explored the electronic structure of groundstates [3] and polyradical structures [4] of selected polyhedral heteroboranes. The results to be presented in this congress include the possibility of using one-electron centers in heteroborane complex architectural constructs for mapping Heisenberg spin Hamiltonians [5], and the study, both from the experimental and theoretical point of view, of gas-phase and liquid-phase acidities of a family of (metala)heteroborane clusters [6], as well as the interaction between selected borane clusters and molecules with biochemical interest.[1] R. N. Grimes in Carboranes, (2nd ed) Academic Press, London (2011) [2] F. Issa, M. Kassiou, L. M. Rendina, Chem. Rev. 111 (2011) 5701 [3] J. M. Oliva, Adv. Quantum Chem. 64 (2012) 105 [4] J. M. Oliva, D. R. Alcoba, L. Lain, A. Torre, Theor. Chem. Acc. 132 (2013) 1329 [5] D. R. Alcoba, A. Torre, L. Lain, O. B. Oña, J. M. Oliva, Int. J. Quantum Chem. (2014) DOI: 10.1002/qua.24698 [6] J. Z. Davalos, J. Gonzalez, R. Ramos, D. Hnyk, J. Holub, J. A. Santaballa, M. Canle-L., J. M. Oliva, J. Phys. Chem. A (2014) dx.doi.org/10.1021/jp412400q