Computational study of different SN2 reactions
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Título
Computational study of different SN2 reactionsAutoría
Tutor/Supervisor; Universidad.Departamento
Safont Villarreal, Vicente Sixto; Universitat Jaume I. Departament de Química Física i AnalíticaFecha de publicación
2019-10Editor
Universitat Jaume IResumen
The objective of this work is to study SN2 reactions with the help of molecular modeling
computer programs.
For this, different external studies of articles have been chosen and those reactions have
been carried ... [+]
The objective of this work is to study SN2 reactions with the help of molecular modeling
computer programs.
For this, different external studies of articles have been chosen and those reactions have
been carried out computationally, but with different calculation levels, to then be able
to compare them.
But to be able to study the computational reactions, first an approach to the world of
computational quantum chemistry has been made, specifically to molecular modeling:
a few weeks of introduction were made to become familiar with the UNIX / LINUX
system, the GAUSSIAN09 and Gaussview programs, with which the work has been made.
Therefore, a previous and main objective of the present work has been to acquire new
skills in computational chemistry, in order to apply them to the chemical reactions
studied.
By using the aforementioned programs, the different SN2 reactions have been studied.
The most important goal has been to predict the evolution of the reactions, and
therefore the reagents and products must be optimized to then look for the TS and the
IRC. We pretend to obtain the energy profiles with both OLYP/6-311++G** and AM1
theoretical levels, because other objective is to finally compare the results obtained by
using both methods and also to compare our results with the studies published in the
bibliography.
Other objectives we pretend to reach in this work have been to be able to develop work
organization capacities since it required to be constant in order to be able to follow the
reactions step by step and plan calculations based on the results obtained; autonomous
work and bibliographic search. [-]
Palabras clave / Materias
Descripción
Treball Final de Grau en Química. Codi: QU0943. Curs acadèmic: 2018/2019
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info:eu-repo/semantics/bachelorThesisDerechos de acceso
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- Grau en Química [265]