Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shi...
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| Format: | Article |
| Language: | English |
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SAGE Publishing
2018-02-01
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| Series: | Adsorption Science & Technology |
| Online Access: | https://doi.org/10.1177/0263617417722923 |
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| _version_ | 1850088458170662912 |
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| author | Özgür Alver Cemal Parlak Mohamed I Elzagheid Ponnadurai Ramasami |
| author_facet | Özgür Alver Cemal Parlak Mohamed I Elzagheid Ponnadurai Ramasami |
| author_sort | Özgür Alver |
| collection | DOAJ |
| description | The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water. |
| format | Article |
| id | doaj-art-e012306340274dd9bcef95126e54435e |
| institution | DOAJ |
| issn | 0263-6174 2048-4038 |
| language | English |
| publishDate | 2018-02-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Adsorption Science & Technology |
| spelling | doaj-art-e012306340274dd9bcef95126e54435e2025-08-20T02:43:00ZengSAGE PublishingAdsorption Science & Technology0263-61742048-40382018-02-013610.1177/0263617417722923Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazineÖzgür AlverCemal ParlakMohamed I ElzagheidPonnadurai RamasamiThe interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water.https://doi.org/10.1177/0263617417722923 |
| spellingShingle | Özgür Alver Cemal Parlak Mohamed I Elzagheid Ponnadurai Ramasami Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine Adsorption Science & Technology |
| title | Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine |
| title_full | Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine |
| title_fullStr | Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine |
| title_full_unstemmed | Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine |
| title_short | Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine |
| title_sort | absorption mechanism structural and electronic properties of mc19 m b and si fullerenes with 1 acetylpiperazine |
| url | https://doi.org/10.1177/0263617417722923 |
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