| Autor: |
Tomić BT; Educons University, Faculty of Sport and Tourism - TIMS, Radnička 30a, 21000 Novi Sad, Serbia., Abraham CS, Pelemiš S, Armaković SJ, Armaković S |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2019 Nov 14; Vol. 21 (42), pp. 23329-23337. Date of Electronic Publication: 2019 Oct 16. |
| DOI: |
10.1039/c9cp04534a |
| Abstrakt: |
Interactions between fullerene C 24 and a frequently used supplement for sport activities, ephedrine (EPH), have been studied in detail by a combination of density functional theory (DFT), time dependent DFT (TD-DFT) calculations, the symmetry-adapted perturbation theory (SAPT) approach and molecular dynamics (MD) simulations. Information about interaction energies and non-covalent interactions formed between C 24 and EPH have been obtained by DFT calculations. TD-DFT calculations have been used in order to obtain UV/vis spectra and to check whether the presence of the EPH molecule produces significant changes in the spectrum. The SAPT approach has been employed in order to decompose the interaction energy into components and therefore to better understand the physical origins of interaction between C 24 and EPH. Last, but not least, MD simulations have been used in order to track the influence of temperature on the interactions between C 24 and EPH. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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