The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C
Density functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate the importance of calculation methods on the radical-scavenging reactions. In this study, we examined the significance of (i) the long-range cor...
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| Format: | Article |
| Language: | English |
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The Royal Society
2021-02-01
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| Series: | Royal Society Open Science |
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| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.201127 |
| _version_ | 1818676494032961536 |
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| author | Vera Khoirunisa Febdian Rusydi Lusia S. P. Boli Ira Puspitasari Heni Rachmawati Hermawan K. Dipojono |
| author_facet | Vera Khoirunisa Febdian Rusydi Lusia S. P. Boli Ira Puspitasari Heni Rachmawati Hermawan K. Dipojono |
| author_sort | Vera Khoirunisa |
| collection | DOAJ |
| description | Density functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate the importance of calculation methods on the radical-scavenging reactions. In this study, we examined the significance of (i) the long-range correction on the coulombic interaction and (ii) the London dispersion correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C. We employed B3LYP, CAM-B3LYP, M06-2X exchange-correlation functionals and B3LYP with the D3 version of Grimme’s dispersion in the calculations. The results showed that long-range correction on the coulombic interaction had a significant effect on the increase of reaction and activation energies. The increase was in line with the change of hydroperoxyl radical’s orientation in the transition state structure. Meanwhile, the London dispersion correction only had a minor effect on the transition state structure, reaction energy and activation energy. Overall, long-range correction on the coulombic interaction had a significant impact on the radical-scavenging reaction. |
| first_indexed | 2024-12-17T08:44:22Z |
| format | Article |
| id | doaj.art-aa919608dfb64b4ca1e194f27d712076 |
| institution | Directory Open Access Journal |
| issn | 2054-5703 |
| language | English |
| last_indexed | 2024-12-17T08:44:22Z |
| publishDate | 2021-02-01 |
| publisher | The Royal Society |
| record_format | Article |
| series | Royal Society Open Science |
| spelling | doaj.art-aa919608dfb64b4ca1e194f27d7120762022-12-21T21:56:14ZengThe Royal SocietyRoyal Society Open Science2054-57032021-02-018210.1098/rsos.201127201127The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin CVera KhoirunisaFebdian RusydiLusia S. P. BoliIra PuspitasariHeni RachmawatiHermawan K. DipojonoDensity functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate the importance of calculation methods on the radical-scavenging reactions. In this study, we examined the significance of (i) the long-range correction on the coulombic interaction and (ii) the London dispersion correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C. We employed B3LYP, CAM-B3LYP, M06-2X exchange-correlation functionals and B3LYP with the D3 version of Grimme’s dispersion in the calculations. The results showed that long-range correction on the coulombic interaction had a significant effect on the increase of reaction and activation energies. The increase was in line with the change of hydroperoxyl radical’s orientation in the transition state structure. Meanwhile, the London dispersion correction only had a minor effect on the transition state structure, reaction energy and activation energy. Overall, long-range correction on the coulombic interaction had a significant impact on the radical-scavenging reaction.https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.201127radical-scavenging reactionlong-range correctiondispersion correctiondensity functional theoryhydrogen atom transfer |
| spellingShingle | Vera Khoirunisa Febdian Rusydi Lusia S. P. Boli Ira Puspitasari Heni Rachmawati Hermawan K. Dipojono The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C Royal Society Open Science radical-scavenging reaction long-range correction dispersion correction density functional theory hydrogen atom transfer |
| title | The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C |
| title_full | The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C |
| title_fullStr | The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C |
| title_full_unstemmed | The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C |
| title_short | The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C |
| title_sort | significance of long range correction to the hydroperoxyl radical scavenging reaction of trans resveratrol and gnetin c |
| topic | radical-scavenging reaction long-range correction dispersion correction density functional theory hydrogen atom transfer |
| url | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.201127 |
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