Teaching Reaction Kinetics Through Isomerization Cases with the Basis of Density-functional Calculations

Febdian Rusydi, .- and Roichatul Madinah, .- and Ira Puspitasari, .- and Wun F. Mark-Lee, .- and Azizan Ahmad, .- and Andrivo Rusydi, .- (2021) Teaching Reaction Kinetics Through Isomerization Cases with the Basis of Density-functional Calculations. Biochemistry and Molecular Biology Education, 49 (2). pp. 1-40. ISSN 15393429, 14708175

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Official URL: https://iubmb.onlinelibrary.wiley.com/doi/10.1002/...


The fundamental mechanism of biochemistry lies on the reaction kinetics, which is determined by the reaction pathways. Interestingly, the reaction pathway is a challenging concept for undergraduate students. Experimentally, it is difficult to observe, and theoretically, it requires some degree of physics knowledge, namely statistical and quantum mechanics. However, students can utilize computational methods to study the reaction kinetics without paying too much attention but not wholly neglecting the comprehension of physics. We hereby provided an approach to study the reaction kinetics based on density-functional calculations. We particularized the study of the isomerization case involving five molecules at three different temperatures and emphasized the importance of the transition state in the study of reaction kinetics. The results we presented were in good agreement with the experiments and provided useful insights to assist students in the application of their knowledge into their research.

Item Type: Article
Uncontrolled Keywords: Reaction Kinetics; Computational Study; Density Functional Theory; Transition State; Vibrational Modes
Subjects: Q Science
Q Science > QC Physics
Q Science > QC Physics > QC1 Physics (General)
Divisions: 08. Fakultas Sains dan Teknologi > Fisika
Febdian Rusydi, .-UNSPECIFIED
Roichatul Madinah, .-UNSPECIFIED
Ira Puspitasari, .-UNSPECIFIED
Wun F. Mark-Lee, .-UNSPECIFIED
Azizan Ahmad, .-UNSPECIFIED
Andrivo Rusydi, .-UNSPECIFIED
Depositing User: Mr Vega Andi Budiman
Date Deposited: 25 Jan 2022 07:40
Last Modified: 25 Jan 2022 07:40
URI: http://repository.unair.ac.id/id/eprint/113202
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