XIIth Mexican Reunion on Theoretical Physical Chemistry
As every year this month we had the yearly Mexican Reunion on Theoretical Physical Chemistry organized by prominent researchers in the field, such as Dr. Emilio Orgaz (UNAM), Dr. Alberto Vela (CINVESTAV) and many other. Over 150 different works were presented during this edition which took place in Juriquilla, Querétaro at one of the many campuses of the National Autonomous University of Mexico scattered all around the country. Below you can see some pictures from the talks and the first poster session.
This time we contributed with a small poster on a mechanism proposed by Howard Diaz (an undergrad student from UAEM) on the equilibrium transformation of dihydrocinolines into 1-amino-indoles by an intramolecular rearrangement. May this post also serve as the starting point of a -mini-tutorial on how to evaluate a mechanism theoretically using QST3 and IRC in implicitly solvated environments (PCM)
The equilibrium under study and the proposed mechanism by which it occurs, originally proposed by Frontana-Uribe et al. looks a bit like this:
The energy profile, in which all transition states were calculated with the QST3 method, is presented below, calculated at various levels of theory. Also, the Internal Reaction Coordinate (IRC) connecting both states was calculated and is shown further below in the full poster.
From this results we believe that a new mechanistic proposal is needed since the energy barrier for the first step is quite high (~60 kcal/mol) and hence a bit unlikely to occur through that transition state. Nevertheless this is a first approach to elucidating a mechanism and the more knowledge about it the higher the control will be on this chemical transformation.
A full version of the poster is shown below for your convenience (Spanish). See you all at the next RMFQT in Morelia 2014!
Posted on November 20, 2013, in Chemistry, Computational Chemistry, Gaussian, Talks, Theoretical Chemistry, White papers and tagged Amino-indoles, Chemistry, Computational Chemistry, Indoles, IRC, PCM, QST3, Reaction Mechanism, RMFQT, Talks, Theoretical Chemistry, Transition State, white papers. Bookmark the permalink. 3 Comments.