Abstract:

A simple steric index like %VBur that accounts for the occupation in the first sphere around the metal to unveil the catalytic performance of the corresponding catalyst.[1] The following web has the web server that allows the calculation of the sterical hindrance of any ligand: [2,3]
https://www.molnac.unisa.it/OMtools/sambvca.php The project aims to indirectly teach ligands, substituents and anything that is bonded to or around a metal. From web servers that have already been very successful in the field of research, research basically specifically, where any researcher, without the need to have notions of computer chemistry could and can obtain relevant information for their studies from a few clicks. Let's focus where this adventure comes from, methodologically.

Here a simple exercise for students of a Master devoted to catalysis, from experiments and calculations like Master in Advanced Catalysis and Molecular Modeling (MACMoM) at University of Girona (UdG), is able to wake up their inspiration, not only to correlate the yield of catalytic reaction pathways and a simple steric index like %VBur calculated via a web server. This exercise is complete in the sense of forcing the students to search for past experimental results, play with xyz coordinates mainly from X-Ray data, and finally work with linear and if more data are available multilinear regressions.

The project is based on projects because the student will have to link the theory with the results obtained, in order to under-stand how it affects a certain group. And there is also the fact that each student in the class (classes designed for 15 students) has a different problem, which once faced and/or resolved can be shared with the rest of the group, and the solutions of a member of the group will be useful to unravel colleagues who have not been able to unravel the intricacies of the complexity of their studied systems. It should also be mentioned that this project aims to improve the understanding of a basic tool in research such as regressions and bibliographic research, as what they will do will be chosen by the students themselves, and this provokes a reflection with teachers which allows not only to improve the search for information but also to understand its quality, depending on the type of article in indexed journals.

To sum up, explaining computational chemistry through simple web servers leads to facilitating the use of this variant with a marked theoretical character. If you want to go deeper, users already have the theoretical foundations to reach personal fulfillment. But without them, this exercise is also intended to be a motivational educational exercise, where through a few clicks of a server you can understand how a ligand affects sterically a metal center.

References:
[1] A. Poater, B. Cosenza, A. Correa, S. Giudice, F. Ragone, V. Scarano and L. Cavallo, “SambVca: A Web Application for the Calculation of Buried Volumes of N-Heterocyclic Carbene Ligands,” European Journal of Inorganic Chemistry, vol. 2009, pp. 1759-1766, 2009
[2] L. Falivene, R. Credendino, A. Poater, A. Petta, L. Serra, R. Oliva, V. Scarano and L. Cavallo, “SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps,” Organometallics, vol. 35, pp. 2286-2293, 2016
[3] L. Falivene, Z. Cao, A. Petta, L. Serra, A. Poater, R. Oliva, V. Scarano and L. Cavallo, “Towards the online computer-aided design of catalytic pockets,” Nature Chemistry, vol. 11, pp. 872-879, 2019

Keywords:

Web server, chemistry, ligand, steric hindrance, educational exercise, project-based learning.