Catàlisi predictiva per millorar la semihidrogenació

Abstract

Semi-hydrogenation is a very important process in terms of obtaining both Z and E alkenes, so

understanding how it works at an energetic level is key to being able to introduce improvements.

The evolution of a battery of alkynes up to the two possible conformations of the corresponding

alkene will be studied through density functional theory calculations, using the Gaussian16

program. Specifically, the Z and E conformation of alkenes are studied, which means that the

substituents on the carbons of the double bond are in cis or trans form respectively. Structural

and electronic data of the studied species will then be collected, where the steric hindrance of

the different functional groups will also be analysed. Then possible correlations between the

conversion energies of the different structures and different structural and energy descriptors

will be studied, as well as differences between the two isomers of the different alkenes, using

linear and multi-linear regressions with two or three dependent variables