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Quantification of KIE in the BB Triple Bond for the Acetone Activation Reaction

Quantum chemical calculations at the wB97X-D/def2-tzvpp DFT level will be done to assess the kinetic isotopic effect (KIE) in the acetone activation achieved by the diboryne (IDip)BB(IDip), IDip = 1,3-bis(2,6-diisopropylphenyl)-imidazolidin-2-ylidene. The reaction mechanism has been already described and reported in Chem. Sci. 2018, 9, 5354-5359. By computing the KIE changing 11B by 10B isotope, we want to quantify the percentage variation by which the reaction rate is affected.

If we obtain significant results, we will look for experimental evidence that confirms our calculations.

Profile of Student

We look for one student of 7th semester or closer to graduation who wants to do the Servicio Social Universitario Modalidad 2 (480 hrs) from February to May 2024 in our Private Investigator Agency of Molecules. Application e-mails will be submitted to jjimenez@ugto.mx or misticodenereida@gmail.com expressing the interest to participate in this project. Deadline: February 23, 2024.

Benefits we offer in this project

  1. A fellowship will be provided ($3,000.00 MX per month).

  2. If the obtained results are quite significant, we offer the possibility of publishing an article in a peer-reviewed international journal.

  3. The possibility to assist to a Mexican conference related to the research area with all the expenses paid off by our Agency. This is subject to the availability of the conference.

The following activities are expected to be fulfilled for the maturity of this project

  1. We will provide the software for the calculations and the needed resources to complete the research project. Individual meetings to supervise the progress of the project are expected.

  2. Regular revision of bibliography will be highly recommended during the period of research stay.

  3. At the end of the term, a short research seminar (talk) will be delivered by the participant student to inform the results to all the group of research (Spanish or English).

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