Item


Catàlisi predictiva per millorar la semihidrogenació

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

9

Manager: Poater Teixidor, Albert
Tomasini, Michele
Other contributions: Universitat de Girona. Facultat de Ciències
Author: López Vilchez, Àlex
Date: 2023 July
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
9
Format: application/pdf
Document access: http://hdl.handle.net/10256/24323
Language: cat
Rights: Attribution-NonCommercial-NoDerivatives 4.0 International
Rights URI: http://creativecommons.org/licenses/by-nc-nd/4.0/
Subject: Alquens
Alquins
Hidrogenació
Alkenes
Alkines
Hydrogenation
Title: Catàlisi predictiva per millorar la semihidrogenació
Type: info:eu-repo/semantics/bachelorThesis
Repository: DUGiDocs

Subjects

Authors


Warning: Unknown: write failed: No space left on device (28) in Unknown on line 0

Warning: Unknown: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/var/lib/php5) in Unknown on line 0