DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis
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 (...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Penerbit Universiti Kebangsaan Malaysia
2022
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| Online Access: | http://journalarticle.ukm.my/20240/ http://journalarticle.ukm.my/20240/1/13.pdf |
| _version_ | 1848815051284152320 |
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| author | Vera Khoirunisa, Rusydi, Febdian Roichatul Madinah, Dipojono, Hermawan Kresno Ahmad, Faozan Mudasir, Ira Puspitasari, Azizan Ahmad, |
| author_facet | Vera Khoirunisa, Rusydi, Febdian Roichatul Madinah, Dipojono, Hermawan Kresno Ahmad, Faozan Mudasir, Ira Puspitasari, Azizan Ahmad, |
| author_sort | Vera Khoirunisa, |
| building | UKM Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T00:43:50Z |
| format | Article |
| id | oai:generic.eprints.org:20240 |
| institution | Universiti Kebangasaan Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T00:43:50Z |
| publishDate | 2022 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | oai:generic.eprints.org:202402022-10-25T07:37:25Z http://journalarticle.ukm.my/20240/ DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis Vera Khoirunisa, Rusydi, Febdian Roichatul Madinah, Dipojono, Hermawan Kresno Ahmad, Faozan 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. Penerbit Universiti Kebangsaan Malaysia 2022-07 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/20240/1/13.pdf Vera Khoirunisa, and Rusydi, Febdian and Roichatul Madinah, and Dipojono, Hermawan Kresno and Ahmad, Faozan and Mudasir, and Ira Puspitasari, and Azizan Ahmad, (2022) DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis. Sains Malaysiana, 51 (7). pp. 2097-2118. ISSN 0126-6039 https://www.ukm.my/jsm/malay_journals/jilid51bil7_2022/KandunganJilid51Bil7_2022.html |
| spellingShingle | Vera Khoirunisa, Rusydi, Febdian Roichatul Madinah, Dipojono, Hermawan Kresno Ahmad, Faozan Mudasir, Ira Puspitasari, Azizan Ahmad, DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis |
| title | DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis |
| title_full | DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis |
| title_fullStr | DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis |
| title_full_unstemmed | DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis |
| title_short | DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis |
| title_sort | dft and cbs study of ethyl acetate conformers in the neutral hydrolysis |
| url | http://journalarticle.ukm.my/20240/ http://journalarticle.ukm.my/20240/ http://journalarticle.ukm.my/20240/1/13.pdf |