DFT AND CBS STUDY ON CONFORMATIONAL EFFECT IN THE ETHYL ACETATE NEUTRAL HYDROLYSIS
The first-principles calculations have been commonly used to search the possible transition states for reaction kinetics study, which is a challenge to observe experimentally. However, studying the reaction computationally also has its challenges; one is the basis set superposition error (BSSE) that...
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| Format: | Theses |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/46708 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | The first-principles calculations have been commonly used to search the possible transition states for reaction kinetics study, which is a challenge to observe experimentally. However, studying the reaction computationally also has its challenges; one is the basis set superposition error (BSSE) that intrinsically presents in most first-principles calculations. Accordingly, this study utilized the DFT with various basis sets and CBS methods to confirm the conformational effect on the transition states of the neutral hydrolysis of three ethyl acetate analogs, ethyl formate, ethyl acetate, and ethyl fluoroacetate. This study presented the effect in term rate constant ratio. The results showed that both methods yielded the ratio significantly, which implied that the conformational effect on the transition state is not due to BSSE. Furthermore, the results also demonstrated the importance of polarization and diffuse function in basis set. The former was to improve the ground state geometry, and the latter was to increase the activation energy.
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