Vera Khoirunisa, Febdian Rusydi, Roichatul Madinah, Hermawan Kresno Dipojono, Faozan Ahmad, Mudasir, Ira Puspitasari, Azizan Ahmad
First-principles calculations are commonly used to search for possible transition states in reaction kinetics studies, which are such a challenge to observe experimentally. However, computationally studying the reaction is also challenging because of, inter alia, the Basis Set Incompleteness Error (BSIE). Accordingly, we utilized density functional theory-based calculations and the complete basis set method, to confirm the conformational effect in the neutral hydrolysis of three ethyl acetate analogs: ethyl formate, ethyl acetate, and ethyl fluoroacetate. The results showed that both methods yielded activation energy span, which implies that the conformational effect in the ethyl acetate neutral hydrolysis is not due to the BSIE. The results also demonstrated the importance of polarization and diffuse function in a basis set. The former was to improve the ground state geometry, and the latter was to increase the activation energy. © 2022 Penerbit Universiti Kebangsaan Malaysia. All rights reserved.
Department of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung, 40132, Indonesia; Engineering Physics Study Program Institut Teknologi Sumatera, Jl. Terusan Ryacudu Lampung Selatan, 35365, Indonesia; Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Research Center for Quantum Engineering Design, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia; Department of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, Selangor Darul Ehsan, Bangi, 43600, Malaysia; Department of Physics, Faculty of Mathematics and Science, Institut Pertanian Bogor, Bogor, 16680, Indonesia; Department of Chemistry, Faculty of Mathematics and Science, Universitas Gadjah Mada, Yogyakarta, 55281, Indonesia; Information System Study Program, Faculty of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya, 60115, Indonesia
Research at a Glance
Register to unlock
Topics & SDG Alignment
Register to unlock
Collaboration
Register to unlock
Author Profile (Selected)
Register to unlock
References Overview
Register to unlock
Journal & Source
Register to unlock
Metadata & Integrity
Register to unlock