Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes
Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural b...
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2019-08-01
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Online Access: | https://doi.org/10.1515/mgmc-2019-0015 |
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doaj-0461e326e9264eadb7441d34af8e19b22021-10-02T17:50:30ZengDe GruyterMain Group Metal Chemistry0792-12412191-02192019-08-0142113514210.1515/mgmc-2019-0015Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenesKaya Mehmet Fatih0Alver Özgür1Parlak Cemal2Ramasami Ponnadurai3Department of Physics, Faculty of Sciences and Arts, Piri Reis University, Istanbul, TurkeyDepartment of Physics, Science Faculty, Eskisehir Technical University, 26470, Eskisehir, TurkeyDepartment of Physics, Science Faculty, Ege University, Izmir, 35100, TurkeyComputational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius; Department of Applied Chemistry, University of Johannesburg, Doornfontein Campus, Johannesburg 2028, Johannesburg, South AfricaFullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.https://doi.org/10.1515/mgmc-2019-0015adsorptionfullerenesamino acidsphenylalaninedft |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Kaya Mehmet Fatih Alver Özgür Parlak Cemal Ramasami Ponnadurai |
spellingShingle |
Kaya Mehmet Fatih Alver Özgür Parlak Cemal Ramasami Ponnadurai Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes Main Group Metal Chemistry adsorption fullerenes amino acids phenylalanine dft |
author_facet |
Kaya Mehmet Fatih Alver Özgür Parlak Cemal Ramasami Ponnadurai |
author_sort |
Kaya Mehmet Fatih |
title |
Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes |
title_short |
Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes |
title_full |
Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes |
title_fullStr |
Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes |
title_full_unstemmed |
Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes |
title_sort |
theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes |
publisher |
De Gruyter |
series |
Main Group Metal Chemistry |
issn |
0792-1241 2191-0219 |
publishDate |
2019-08-01 |
description |
Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied. |
topic |
adsorption fullerenes amino acids phenylalanine dft |
url |
https://doi.org/10.1515/mgmc-2019-0015 |
work_keys_str_mv |
AT kayamehmetfatih theoreticalinsightofalphaaminoacidphenylalanineadsorptiononpristineanddecoratedfullerenes AT alverozgur theoreticalinsightofalphaaminoacidphenylalanineadsorptiononpristineanddecoratedfullerenes AT parlakcemal theoreticalinsightofalphaaminoacidphenylalanineadsorptiononpristineanddecoratedfullerenes AT ramasamiponnadurai theoreticalinsightofalphaaminoacidphenylalanineadsorptiononpristineanddecoratedfullerenes |
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1716850361358090240 |