@article{6b947169030b4b7d80c2c12733aacd48,
title = "(Kajian DFT dan CBS terhadap Konformer Etil Asetat dalam Hidrolisis Neutral)",
abstract = "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.",
keywords = "Complete basis set, Conformational effect, Density functional theory, Energy, Neutral hydrolysis",
author = "Vera Khoirunisa and Febdian Rusydi and Roichatul Madinah and Dipojono, {Hermawan Kresno} and Faozan Ahmad and Mudasir and Ira Puspitasari and Azizan Ahmad",
note = "Funding Information: The authors wish to thank Prof. Ryo Maezono and Prof. Kenta Hongo (Japan Advanced Institute of Science and Technology, Japan), Prof. Heni Rachmawati (Institut Teknologi Bandung, Indonesia), Rizka N. Fadilla (Osaka University, Japan), Nufida D. Aisyah, Lusia S. P. Boli, and Dr. Adhitya G. Saputro (Institut Teknologi Bandung, Indonesia) for the valuable discussion. All calculations using Gaussian 16 software were performed in Riven, the computer facility at Research Center for Quantum Engineering Design, Universitas Airlangga, Indonesia. This work was supported by Direktorat Riset dan Pengabdian Masyarakat, Deputi Bidang Penguatan Riset dan Pengembangan Kementerian Riset dan Teknologi/ Badan Riset dan Inovasi Nasional, Republik Indonesia under grant scheme Penelitian Dasar Unggulan Perguruan Tinggi (PDUPT) 2021 No. 451/UN3.15/PT/2021. Supplementary information for this paper is provided and available online. The authors contributions is as follows: Conceptualization, methods: Febdian Rusydi; formal analysis: Vera Khoirunisa, Faozan Ahmad, Mudasir, Ira Puspitasari; investigation: Vera Khoirunisa, Roichatul Madinah; writing–original draft preparation: Vera Khoirunisa, Roichatul Madinah; and writing–review and editing: Febdian Rusydi, Hermawan K. Dipojono, and Azizan Ahmad. All authors have read and agreed to the published version of the manuscript. Publisher Copyright: {\textcopyright} 2022 Penerbit Universiti Kebangsaan Malaysia. All rights reserved.",
year = "2022",
month = jul,
doi = "10.17576/jsm-2022-5107-13",
language = "Undefined/Unknown",
volume = "51",
pages = "2097--2118",
journal = "Sains Malaysiana",
issn = "0126-6039",
publisher = "Penerbit Universiti Kebangsaan Malaysia",
number = "7",
}