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First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine
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| Zeitschriftentitel: | Molecules |
|---|---|
| Personen und Körperschaften: | , , , , , |
| In: | Molecules, 24, 2019, 2, S. 284 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
MDPI AG
|
| Schlagwörter: |
| author_facet |
Tian, Jin Chen, Yuhong Wang, Jing Liu, Tingting Zhang, Meiling Zhang, Cairong Tian, Jin Chen, Yuhong Wang, Jing Liu, Tingting Zhang, Meiling Zhang, Cairong |
|---|---|
| author |
Tian, Jin Chen, Yuhong Wang, Jing Liu, Tingting Zhang, Meiling Zhang, Cairong |
| spellingShingle |
Tian, Jin Chen, Yuhong Wang, Jing Liu, Tingting Zhang, Meiling Zhang, Cairong Molecules First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science |
| author_sort |
tian, jin |
| spelling |
Tian, Jin Chen, Yuhong Wang, Jing Liu, Tingting Zhang, Meiling Zhang, Cairong 1420-3049 MDPI AG Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science http://dx.doi.org/10.3390/molecules24020284 <jats:p>The reaction process between gauche- and trans-structure ethylenediamine (EDA) and fluorinated graphene (CF) was studied based on density functional theory (DFT). Firstly, the reaction between the most stable gauche-structure EDA and CF was discussed. Some of the reaction results were verified in experiment, but the overall reaction energy barrier was higher. Then, the reaction between the trans-structured EDA and CF was simulated, which concluded that CF is reduced in the main reaction channel and HF is generated at the same time. In this reaction process, the reaction energy barrier is as low as 0.81 eV, which indicates that the reaction may occur spontaneously under natural conditions The Mulliken charge population analysis and the calculation of bond energy prove that the NH bond is more stable than CH and that the H atoms in the CH2 of trans-structure EDA more easily react with CF.</jats:p> First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine Molecules |
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10.3390/molecules24020284 |
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MDPI AG, 2019 |
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MDPI AG, 2019 |
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| title |
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_unstemmed |
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_full |
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_fullStr |
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_full_unstemmed |
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_short |
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_sort |
first-principles study of the reaction between fluorinated graphene and ethylenediamine |
| topic |
Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science |
| url |
http://dx.doi.org/10.3390/molecules24020284 |
| publishDate |
2019 |
| physical |
284 |
| description |
<jats:p>The reaction process between gauche- and trans-structure ethylenediamine (EDA) and fluorinated graphene (CF) was studied based on density functional theory (DFT). Firstly, the reaction between the most stable gauche-structure EDA and CF was discussed. Some of the reaction results were verified in experiment, but the overall reaction energy barrier was higher. Then, the reaction between the trans-structured EDA and CF was simulated, which concluded that CF is reduced in the main reaction channel and HF is generated at the same time. In this reaction process, the reaction energy barrier is as low as 0.81 eV, which indicates that the reaction may occur spontaneously under natural conditions The Mulliken charge population analysis and the calculation of bond energy prove that the NH bond is more stable than CH and that the H atoms in the CH2 of trans-structure EDA more easily react with CF.</jats:p> |
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| author | Tian, Jin, Chen, Yuhong, Wang, Jing, Liu, Tingting, Zhang, Meiling, Zhang, Cairong |
| author_facet | Tian, Jin, Chen, Yuhong, Wang, Jing, Liu, Tingting, Zhang, Meiling, Zhang, Cairong, Tian, Jin, Chen, Yuhong, Wang, Jing, Liu, Tingting, Zhang, Meiling, Zhang, Cairong |
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| description | <jats:p>The reaction process between gauche- and trans-structure ethylenediamine (EDA) and fluorinated graphene (CF) was studied based on density functional theory (DFT). Firstly, the reaction between the most stable gauche-structure EDA and CF was discussed. Some of the reaction results were verified in experiment, but the overall reaction energy barrier was higher. Then, the reaction between the trans-structured EDA and CF was simulated, which concluded that CF is reduced in the main reaction channel and HF is generated at the same time. In this reaction process, the reaction energy barrier is as low as 0.81 eV, which indicates that the reaction may occur spontaneously under natural conditions The Mulliken charge population analysis and the calculation of bond energy prove that the NH bond is more stable than CH and that the H atoms in the CH2 of trans-structure EDA more easily react with CF.</jats:p> |
| doi_str_mv | 10.3390/molecules24020284 |
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| physical | 284 |
| publishDate | 2019 |
| publishDateSort | 2019 |
| publisher | MDPI AG |
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| series | Molecules |
| source_id | 49 |
| spelling | Tian, Jin Chen, Yuhong Wang, Jing Liu, Tingting Zhang, Meiling Zhang, Cairong 1420-3049 MDPI AG Chemistry (miscellaneous) Analytical Chemistry Organic Chemistry Physical and Theoretical Chemistry Molecular Medicine Drug Discovery Pharmaceutical Science http://dx.doi.org/10.3390/molecules24020284 <jats:p>The reaction process between gauche- and trans-structure ethylenediamine (EDA) and fluorinated graphene (CF) was studied based on density functional theory (DFT). Firstly, the reaction between the most stable gauche-structure EDA and CF was discussed. Some of the reaction results were verified in experiment, but the overall reaction energy barrier was higher. Then, the reaction between the trans-structured EDA and CF was simulated, which concluded that CF is reduced in the main reaction channel and HF is generated at the same time. In this reaction process, the reaction energy barrier is as low as 0.81 eV, which indicates that the reaction may occur spontaneously under natural conditions The Mulliken charge population analysis and the calculation of bond energy prove that the NH bond is more stable than CH and that the H atoms in the CH2 of trans-structure EDA more easily react with CF.</jats:p> First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine Molecules |
| spellingShingle | Tian, Jin, Chen, Yuhong, Wang, Jing, Liu, Tingting, Zhang, Meiling, Zhang, Cairong, Molecules, First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine, Chemistry (miscellaneous), Analytical Chemistry, Organic Chemistry, Physical and Theoretical Chemistry, Molecular Medicine, Drug Discovery, Pharmaceutical Science |
| title | First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_full | First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_fullStr | First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_full_unstemmed | First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_short | First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| title_sort | first-principles study of the reaction between fluorinated graphene and ethylenediamine |
| title_unstemmed | First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine |
| topic | Chemistry (miscellaneous), Analytical Chemistry, Organic Chemistry, Physical and Theoretical Chemistry, Molecular Medicine, Drug Discovery, Pharmaceutical Science |
| url | http://dx.doi.org/10.3390/molecules24020284 |