Sometimes you just need to optimize some fragment or moiety of your molecule for a number of reasons -whether because of its size, your current interest, or to skew the progress of a previous optimization- or maybe you want just some kind of atoms to have their positions optimized.
How do you compare the stability of two or more compounds which differ in some central atom(s)? If you simply calculate the energy of both compounds you get a misleading answer since the number of electrons is different from one to the next -in fact, the answer is not so much misleading as it is erroneous. Take compounds 1 and 2 shown in figure 1, for example.
Last week at the congress of the Mexican Society of Chemistry I presented some of our results in the study of photosynthesis. Below I embeded the talk.
Having a long calculation terminated just because it ran out of time in the queue is very frustrating;
A new publication is now available in which we calculated the binding properties of a fluorescent water-soluble chemosensor for halides which is specially sensitive for chloride. Once again, we were working in collaboration with an experimental group who is currently involved in developing all kinds of sustainable chemosensors.
Computing spectroscopic features of molecules is always an interesting challenge, specially when intermolecular contacts are into play. Take vibrational spectroscopy for instance, all the non-covalent interactions present in a solid will have an important effect on the the calculated frequencies and their intensities. However calculating the spectroscopical properties of a solid quickly becomes a daunting task.
Last Monday the School of Chemistry at the National Autonomous University of Mexico celebrated 50 years of their modern graduate studies program; as part of the celebrations a formal investiture ceremony for those of us who got our PhD’s after 1990 was organized.
It is with great pleasure that I announce the graduation of another member of our research group: Luis Enrique “Kike” Aguilar defended his BSc thesis yesterday and is now counting the days left for the Autumn when he’ll move to the Netherlands for a masters in computational chemistry.
Earlier this week we had at our annual symposium at the institute of chemistry where we had distinguished international visitors such as Prof. Theodor Agapie, Prof. Lanny Liebeskind (associate editor of Organometallics ), Prof. Marc Petit and Prof.
Editing large molecules on a seemingly simple visualizer as GaussView can be a bit daunting. I’m working on a follow up of that project we recently published in JACS but now we require to attach two macrocycles to the organometallic moiety; the only caveat is that this time we don’t have any crystallographic data with which to start.
Well, the title of this post is pretty self-explanatory as well as unrelated to computational chemistry. Yesterday here at CCIQS we received new equipment for supplying liquid nitrogen to our laboratories, especially to the NMR machines which consume it a lot, and also for the X-ray diffractometers which require cooling of crystals. This new compressor replaces the old one which has long overseen its useful life.