I’ve decided what will my topic be this edition of Molmod! Some years ago, back at UNAM, we published a paper entitled: “Phosphane Free Heck couplings catalyzed by Pd(II) Fluorinated Aniline Complexes of the type trans-[PdCl2(NH2ArF)2]” In this paper we calculated the electronic structure and bonding properties of the fluorinated ligands as a mean to assess the trends observed in the catalytic activities of the different Pd(II) complexes. The reference is a bit old, I know, but my most recent work has already been presented in this forum, and my current research is only a couple of months old so I don’t have too much data as to conclude anything on the current hypothesis.
The full reference is listed below and it may be accessed through any specialized web journal service (upon subscription) or by direct request to the author 🙂
Journal of Molecular Catalysis A: Chemical 247 (2006) 65–72
Oscar Baldovino-Pantaleon, Joaquın Barroso-Flores, J.A. Cogordan, Simon Hernandez-Ortega, Ruben A. Toscano, David Morales-Morales
Since January ’09 I’ve been working in Romania as a researcher at the Babes-Bolyai University in the group of Prof. Dr. Ioan Silaghi-Dumitrescu, who is the organizer of the Molmod conferences. This year it will be the third time this conference takes place and for the third time I will be participating in it, only this time I was also appointed as part of the scientific committee. Two of the speakers are Prof. Paul Mezey and Prof. Odon Farkas who have made outstanding contributions to the fundamental understanding of computational chemistry as well as their software applications.
As for my participation I’m still to decide the topic since my current research hasn’t generated enough data yet. I will have to resort to a previous publication of mine.