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Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of $C_{82}$ Fullerenols
| Content Provider | MDPI |
|---|---|
| Author | Shakirova, Anastasia Tomilin, Felix Pomogaev, Vladimir Vnukova, Natalia Churilov, Grigory Kudryasheva, Nadezhda Tchaikovskaya, Olga Ovchinnikov, Sergey Avramov, Pavel |
| Copyright Year | 2021 |
| Description | Gd endohedral complexes of $C_{82}$ fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols $Gd@C_{82}O_{x}(OH)_{y}$ (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging. |
| Starting Page | 58 |
| e-ISSN | 20793197 |
| DOI | 10.3390/computation9050058 |
| Journal | Computation |
| Issue Number | 5 |
| Volume Number | 9 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-05-17 |
| Access Restriction | Open |
| Subject Keyword | Computation Inorganic Chemistry Endohedral Fullerenes Density Functional Theory Antioxidant Activity Reactive Oxygen Species Magnetic Resonance Imaging |
| Content Type | Text |
| Resource Type | Article |
