ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE
Abstract
Interaction mechanisms of doped fullerenes and various types of molecules have been paid increasing attention. In this research, absorption mechanism, structural and electronic properties, natural bond orbital analysis between pentylamine (pa) and doped (Si or Al) C60 fullerenes were investigated by quantum mechanical calculations. Bond order and binding energy results suggest that a chemisorption occur between nitrogen atom of pa and silicon/aluminum atoms of fullerene cages, examined complexes yielded with higher binding energy in water media and the system of AlC59…pa in water was found as having the highest binding energy.
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References
- [1] Singh, R, Lillard, JW. Nanoparticle-based targeted drug delivery, Exp. Mol. Pathol. 86:215-223, 2009.
- [2] Shi, J, Zhang, H, Wang, L, Li, L, Wang, H, Wang, Z, Li, Z, Chen, C, Hou, L, Zhang, C, Zhang, Z. PEI-derivatized fullerene drug delivery using folate as a homing device targeting to tumor, Biomaterials 34: 251-261, 2013.
- [3] Bakry, R, Vallant, RM, Najam-ul-Haq, M, Rainer, M, Szabo, Z, Huck, ChW, Bonn, G.K. Medicinal applications of fullerenes, Int. J. Nanomed. 2:639-649, 2007.
- [4] Flick, EW. Industrial Solvents Handbook (5th ed.), Park Ridge, NJ: William Andrew. 695, 1998.
- [5] Gilbert, AM, Antane MM, Argentieri TM, Butera JA, Francisco GD, Freeden C, Gundersen EG, Graceffa RF, Herbst D, Hirth BH, Lennox JR, McFarlane G, Norton NW, Quagliato D, Sheldon JH, Warga D, Wojdan A, Woods M. Design and SAR of novel potassium channel openers targeted for urge urinary incontinence. 2. Selective and potent benzylamino cyclobutenediones, J. Med. Chem. 43:1203-1214, 2000.
- [6] Qiao, JL, Gong QJ, Du LM, Jin, WJ. Spectroscopic study on the photoinduced reaction of fullerene C60 with aliphatic amines and its dynamics — strong short wavelength fluorescence from the adducts. Spectrochim. Acta A 57:17-25, 2001.
- [7] Shi, J, Wang, B, Wang, L, Lu, T, Fu, Y, Zhang, H, Zhang, Z. Fullerene (C60)-based tumor-targeting nanoparticles with off-on state for enhanced treatment of cancer, J. Control. Release 235:245–258, 2016.
- [8] Ray, A, Kundu, K, Kundu, K, Nayak, SK, Bhattacharya, S. Spectroscopic and theoretical insights on non-covalent interaction between fullerenes and xantheno-linked benzo-15-crown-5 receptor in solution, J. Mol. Liq. 220: 92–100, 2016.
- [9] Parlak, C., Alver, Ö, Ramasami, P. Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazineMain Group Met. Chem. 39:145-150, 2016.
- [10] Bashiri, S, Vessally, E, Bekhradnia, A, Hosseinian, A, Edjlali, L. Utility of extrinsic [60] fullerenes as work function type sensors for amphetamine drug detection: DFT studies, Vacuum 136:156-162, 2017.