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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...
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Transition State Search (QST2 & QST3) and IRC with Gaussian09
Theoretical evaluation of a reaction mechanism is all about finding the right transition states (TS) but there are no guarantees within the available methods to actually find the one we need. Chemical...
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Two more students graduated!
It is with great pleasure that I’d like to announce the thesis defense of Guillermo “Memo” Caballero and Howard Diaz who in past days became the second and third students, respectively, to get their...
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Internal Symposium at CCIQS – 2016 edition
Having a symposium right after the winter holidays is a great way to get back in touch with colleagues and students; we get to hear how their work is progressing and more importantly I get forced to...
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The ‘art’ of finding Transition States Part 1
Guillermo Caballero, a graduate student from this lab, has written this two-part post on the nuances to be considered when searching for transition states in the theoretical assessment of reaction...
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The “art” of finding Transition States Part 2
Last week we posted some insights on finding Transitions States in Gaussian 09 in order to evaluate a given reaction mechanism. A stepwise methodology is tried to achieve and this time we’ll wrap the...
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New paper in Tetrahedron #CompChem “Why U don’t React?”
Literature in synthetic chemistry is full of reactions that do occur but very little or no attention is payed to those that do not proceed. The question here is what can we learn from reactions that...
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New paper in PCCP: CCl3 reduced to CH3 through σ-holes #CompChem
I found it surprising that the trichloromethyl group could be chemically reduced into a methyl group quite rapidly in the presence of thiophenol, but once again a failed reaction in the lab gave us the...
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Submerged Reaction Energy Barriers
The energy of your calculated transition state (TS) is lower than that of the reagents. That’s gotta be an error right? Well, maybe not. Typically, in classical transition state theory, we associate...
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Water splitting by proton to hydride umpolung—New paper in Chem.Sci.
The word ‘umpolung‘ is not used often enough in my opinion, and that’s a shame since this phenomenon refers to one of the most classic tropes or deus ex machina used in sci-fi movies—prominently in...
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