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A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I
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| Zeitschriftentitel: | Canadian Journal of Chemistry |
|---|---|
| Personen und Körperschaften: | , , , , , |
| In: | Canadian Journal of Chemistry, 96, 2018, 1, S. 83-88 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
Canadian Science Publishing
|
| Schlagwörter: |
| author_facet |
Wei, Qiang Wang, Jiyu Zhao, Meiyu Zhang, Meixia Song, Yuzhi Song, Peng Wei, Qiang Wang, Jiyu Zhao, Meiyu Zhang, Meixia Song, Yuzhi Song, Peng |
|---|---|
| author |
Wei, Qiang Wang, Jiyu Zhao, Meiyu Zhang, Meixia Song, Yuzhi Song, Peng |
| spellingShingle |
Wei, Qiang Wang, Jiyu Zhao, Meiyu Zhang, Meixia Song, Yuzhi Song, Peng Canadian Journal of Chemistry A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I Organic Chemistry General Chemistry Catalysis |
| author_sort |
wei, qiang |
| spelling |
Wei, Qiang Wang, Jiyu Zhao, Meiyu Zhang, Meixia Song, Yuzhi Song, Peng 0008-4042 1480-3291 Canadian Science Publishing Organic Chemistry General Chemistry Catalysis http://dx.doi.org/10.1139/cjc-2017-0533 <jats:p> The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117, 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S<jats:sub>1</jats:sub> state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>). Qualitative analyses about charge distribution further demonstrate that the ESPT process could occur because of the intramolecular charge transfer. Our constructed potential energy surfaces of both S<jats:sub>0</jats:sub> and S<jats:sub>1</jats:sub> states show that a single proton transfer reactive is more reasonable along with the intramolecular hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>) rather than O<jats:sub>4</jats:sub>–H<jats:sub>5</jats:sub>⋯O<jats:sub>6</jats:sub> in the S<jats:sub>1</jats:sub> stated potential energy surface. Then, ASI-SPT* decays to the ground state with a 640 nm fluorescence; subsequently, the ASI-SPT form shows that reverse ground state single-proton transfer back to the ASI structure occurs. Particularly, dependent on relatively accurate potential energy barriers among these excited-state stable structures, we confirmed the excited-state single proton transfer process rather than using the controversial nodal plane model. </jats:p> A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I Canadian Journal of Chemistry |
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10.1139/cjc-2017-0533 |
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Canadian Science Publishing, 2018 |
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Canadian Science Publishing, 2018 |
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| title |
A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_unstemmed |
A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_full |
A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_fullStr |
A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_full_unstemmed |
A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_short |
A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_sort |
a theoretical investigation on excited-state single or double proton transfer process for aloesaponarin i |
| topic |
Organic Chemistry General Chemistry Catalysis |
| url |
http://dx.doi.org/10.1139/cjc-2017-0533 |
| publishDate |
2018 |
| physical |
83-88 |
| description |
<jats:p> The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117, 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S<jats:sub>1</jats:sub> state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>). Qualitative analyses about charge distribution further demonstrate that the ESPT process could occur because of the intramolecular charge transfer. Our constructed potential energy surfaces of both S<jats:sub>0</jats:sub> and S<jats:sub>1</jats:sub> states show that a single proton transfer reactive is more reasonable along with the intramolecular hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>) rather than O<jats:sub>4</jats:sub>–H<jats:sub>5</jats:sub>⋯O<jats:sub>6</jats:sub> in the S<jats:sub>1</jats:sub> stated potential energy surface. Then, ASI-SPT* decays to the ground state with a 640 nm fluorescence; subsequently, the ASI-SPT form shows that reverse ground state single-proton transfer back to the ASI structure occurs. Particularly, dependent on relatively accurate potential energy barriers among these excited-state stable structures, we confirmed the excited-state single proton transfer process rather than using the controversial nodal plane model. </jats:p> |
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| author | Wei, Qiang, Wang, Jiyu, Zhao, Meiyu, Zhang, Meixia, Song, Yuzhi, Song, Peng |
| author_facet | Wei, Qiang, Wang, Jiyu, Zhao, Meiyu, Zhang, Meixia, Song, Yuzhi, Song, Peng, Wei, Qiang, Wang, Jiyu, Zhao, Meiyu, Zhang, Meixia, Song, Yuzhi, Song, Peng |
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| description | <jats:p> The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117, 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S<jats:sub>1</jats:sub> state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>). Qualitative analyses about charge distribution further demonstrate that the ESPT process could occur because of the intramolecular charge transfer. Our constructed potential energy surfaces of both S<jats:sub>0</jats:sub> and S<jats:sub>1</jats:sub> states show that a single proton transfer reactive is more reasonable along with the intramolecular hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>) rather than O<jats:sub>4</jats:sub>–H<jats:sub>5</jats:sub>⋯O<jats:sub>6</jats:sub> in the S<jats:sub>1</jats:sub> stated potential energy surface. Then, ASI-SPT* decays to the ground state with a 640 nm fluorescence; subsequently, the ASI-SPT form shows that reverse ground state single-proton transfer back to the ASI structure occurs. Particularly, dependent on relatively accurate potential energy barriers among these excited-state stable structures, we confirmed the excited-state single proton transfer process rather than using the controversial nodal plane model. </jats:p> |
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| imprint_str_mv | Canadian Science Publishing, 2018 |
| institution | DE-Pl11, DE-Rs1, DE-14, DE-Ch1, DE-L229, DE-D275, DE-Bn3, DE-Brt1, DE-D161, DE-Gla1, DE-Zi4, DE-15 |
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| spelling | Wei, Qiang Wang, Jiyu Zhao, Meiyu Zhang, Meixia Song, Yuzhi Song, Peng 0008-4042 1480-3291 Canadian Science Publishing Organic Chemistry General Chemistry Catalysis http://dx.doi.org/10.1139/cjc-2017-0533 <jats:p> The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117, 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S<jats:sub>1</jats:sub> state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>). Qualitative analyses about charge distribution further demonstrate that the ESPT process could occur because of the intramolecular charge transfer. Our constructed potential energy surfaces of both S<jats:sub>0</jats:sub> and S<jats:sub>1</jats:sub> states show that a single proton transfer reactive is more reasonable along with the intramolecular hydrogen bond (O<jats:sub>1</jats:sub>–H<jats:sub>2</jats:sub>⋯O<jats:sub>3</jats:sub>) rather than O<jats:sub>4</jats:sub>–H<jats:sub>5</jats:sub>⋯O<jats:sub>6</jats:sub> in the S<jats:sub>1</jats:sub> stated potential energy surface. Then, ASI-SPT* decays to the ground state with a 640 nm fluorescence; subsequently, the ASI-SPT form shows that reverse ground state single-proton transfer back to the ASI structure occurs. Particularly, dependent on relatively accurate potential energy barriers among these excited-state stable structures, we confirmed the excited-state single proton transfer process rather than using the controversial nodal plane model. </jats:p> A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I Canadian Journal of Chemistry |
| spellingShingle | Wei, Qiang, Wang, Jiyu, Zhao, Meiyu, Zhang, Meixia, Song, Yuzhi, Song, Peng, Canadian Journal of Chemistry, A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I, Organic Chemistry, General Chemistry, Catalysis |
| title | A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_full | A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_fullStr | A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_full_unstemmed | A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_short | A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| title_sort | a theoretical investigation on excited-state single or double proton transfer process for aloesaponarin i |
| title_unstemmed | A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I |
| topic | Organic Chemistry, General Chemistry, Catalysis |
| url | http://dx.doi.org/10.1139/cjc-2017-0533 |