[Todos] Seminario DQIAQF - Lunes 6 JUL, 13 hs.

[Andrea Peralta]

Seminario DQIAQF - Lunes 6 JULIO de 2015, 13 hs.

*A Theoretical Approach to Unexpected Chemistry: Tunneling, Orbital Theory
and Halogen Bonds.*

Dr. Sebastian Kozuk - http://www.bgu.ac.il/~kozuch/

Ben-Gurion University of the Negev, Israel



Aula de seminarios del 3er Piso - Departamento de Quimica Inorganica,
Anali­tica y Quimica Fi­sica



Abstract

Frontier chemistry is built from the unexpected. In this talk, three topics
will be discussed at the light of different theoretical tools: (a) heavy
atom tunneling, (b) a tetrahedral penta-coordinated (SiO)4 system, and (c)
halogen bonding.



(a) Quantum mechanical tunneling is a non-classical process where small
mass particles can cross through potential energy barriers instead of over
it. However, in specific circumstances “heavy� elements (period 2) can
tunnel. We will review the factors that enable this effect, comparing the
theoretical predictions with experimental observations.



(b) Square planar (CO)4 in its ground state is a triplet, an unexpected
outcome for a seemingly ordinary organic molecule. The analogous planar
(SiO)4 has an even more stable triplet state. Yet, once again unexpectedly,
it spontaneously rearranges to a tetrahedral hyper-coordinated system. We
will try to comprehend this outcome by the analysis of their molecular
orbitals.



(c) Halogen bonds, in spite of having been observed for a long time, are
the latest accepted member of the family of “non-covalent interactions�.
Their nature is still a matter of dispute, sharing several characteristics
with the also controversial hydrogen bond. A brief overview of some
theoretical tools for the analysis of halogen bonds will be presented.



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Seminarios DQIAQF

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