DUGi

Catàlisi predictiva per millorar la semihidrogenació

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@10256@@24323

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

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