En studie i potentiella reaktionsvägar för HCN-baserade molekyler
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Typ
Examensarbete på kandidatnivå
Program
Publicerad
2022
Författare
Bergström, Jacob
Carlsson, Jonas
Danielsson, Erika
Lennartsson, Natanael
Modellbyggare
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Volymtitel
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Sammanfattning
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.