Theoretical study of intramolecular [4 + 2] cycloadditions of iminoacetonitriles
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Title
Theoretical study of intramolecular [4 + 2] cycloadditions of iminoacetonitrilesAuthor (s)
Tutor/Supervisor; University.Department
Oliva, Mónica; Universitat Jaume I. Departament de Química Física i AnalíticaDate
2018-07Publisher
Universitat Jaume IAbstract
The aim of this project is to theoretically study the intramolecular
cycloaddition of iminoacetonitriles (see Scheme 2), that is, a new class hetero
Diels-Alder reaction. From these studies geometries and energies ... [+]
The aim of this project is to theoretically study the intramolecular
cycloaddition of iminoacetonitriles (see Scheme 2), that is, a new class hetero
Diels-Alder reaction. From these studies geometries and energies of the
reactants, products, transition structures and possible intermediate structures
for the proposed mechanisms are achieved.
The potential energy surfaces for intramolecular hetero Diels-Alder
cycloaddition reaction have been characterized using the AM1 semi-empirical
method and the B3LYP density functional method.
The intramolecular hetero Diels-Alder reactions are predicted to take
place through concerted but highly asynchronous transition structures in a
fashion similar to some intermolecular hetero Diels-Alder reactions.
Three systems have been studied when different groups have been
placed in X and Y positions:
- System 1: X = N, Y = H
- System 2: X = N, Y = CH3
- System 3: X = N, Y = Li [-]
Description
Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2017/2018
Type
info:eu-repo/semantics/bachelorThesisRights
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- Grau en Química [265]