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Title: Theoretical study of the enthalpy-entropy compensation effect in chemical kinetics
Other Titles: Estudi teòric de l’efecte de compensació entalpia-entropia en cinètica química
Author: Mulero Raichs, Mar
Director: Pérez de Benito, Joaquín F.
Keywords: Cinètica química
Errors científics
Simulació per ordinador
Treballs de fi de grau
Chemical kinetics
Scientific errors
Computer simulation
Bachelor's thesis
Issue Date: Jun-2016
Abstract: Many kinetic studies concerning homologous reaction series report the existence of an activation enthalpy-entropy linear correlation (compensation plot), its slope being the temperature at which all the members of the series have the same rate constant (isokinetic temperature). Unfortunately, it has been demonstrated by statistical methods that the experimental errors associated with the activation enthalpy and entropy are mutually interdependent. Therefore, the possibility that some of those correlations might be caused by accidental errors has been explored by numerical simulations. As a result of this study, a computer program has been developed to evaluate the probability that experimental errors might lead to a linear compensation plot parting from an initial randomly scattered set of activation parameters (p-test). Application of this program to kinetic data for 100 homologous reaction series extracted from bibliographic sources has allowed concluding that most of the reported compensation plots can hardly be explained by the accumulation of experimental errors, thus requiring the existence of a previously existing, physically meaningful correlation
Note: Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2016, Tutor: Joaquín F. Pérez de Benito
Appears in Collections:Treballs Finals de Grau (TFG) - Química

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