En studie i potentiella reaktionsvägar för HCN-baserade molekyler

Examensarbete på kandidatnivå

Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12380/304726
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Type: Examensarbete på kandidatnivå
Title: En studie i potentiella reaktionsvägar för HCN-baserade molekyler
Authors: Bergström, Jacob
Carlsson, Jonas
Danielsson, Erika
Lennartsson, Natanael
Abstract: A study in potential reaction pathways of HCN-based molecules This project delves into the reaction pathways that a HCN tetramer can follow when reacting with additional HCN molecules as well as its anion CN– . Using DFT based computational chemistry we calculate the activation energies and kinetics of several nucleophilic attacks to determine how likely they are to occur. Further analysis of an intramolecular cyclisation is performed where the effects of various side groups are studied. Among the cyclisation reactions we found one reaction containing only HCN with a very low reaction barrier.
Issue Date: 2022
Publisher: Chalmers tekniska högskola / Institutionen för kemi och kemiteknik
URI: https://hdl.handle.net/20.500.12380/304726
Collection:Examensarbeten för kandidatexamen // Bachelor Theses



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