journal article·2020-03Open access

On shape dependence of the toxicity of rutile nanoparticles

Martin Breza, Peter Šimon

Journal of Nanoparticle Research· Volume 22· Issue 3

Abstract

Using B3LYP method, the nearly spheric structure of [Ti7O28H26]2- , the rod-like structures of [Ti2O10H10]2- and [Ti7O30H10]2- chains and the structures of their neutral complexes with Cu2+ coordinated at various terminal or bridging oxygen sites were optimized in order to assess the toxicity of rutile nanoparticles
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Polyoxometalates: Synthesis and Applications · Iron oxide chemistry and applications · Metal-Organic Frameworks: Synthesis and Applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (32)

Show source-provided references
1. Alagona G, Ghio C (2009a) Antioxidant properties of pterocarpans through their copper(II) coordination ability. A DFT study in vacuo and in aqueous solution. J Phys Chem A 113:15206–1521610.1021/jp905521u ↗
2. Alagona G, Ghio C (2009b) Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study. Phys Chem Chem Phys 11:77679010.1039/B813464B ↗
3. Becke AD (1993) Density-functional thermochemistry .3. The role of exact exchange. J Chem Phys 98:5648–565210.1063/1.464913 ↗
4. Benetti G, Cavaliere E, Brescia R, Salassi S, Ferrando R, Vantomme A, Pallecchi L, Pollini S, Boncompagni S, Fortuni B, Van Bael MJ, Banfi F, Gavioli L (2019) Tailored Ag-Cu-Mg multielemental nanoparticles for wide-spectrum antibacterial coating. Nanoscale 11:1626–163510.1039/C8NR08375D ↗
5. Breza M, Šimon P (2019) Quantum-chemical studies of rutile nanoparticles toxicity I. Defect-free rod-like model clusters. Acta Chim Slovaca 12:168–17410.2478/acs-2019-0023 ↗
6. Cioslowski J (1989) A new population analysis based on atomic polar tensors. J Am Chem Soc 111:8333–833610.1021/ja00204a001 ↗
7. Dapprich S, Komáromi I, Byun KS, Morokuma K, Frisch MJ (1999) A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives. J Mol Struct (THEOCHEM) 462:1–2110.1016/S0166-1280(98)00475-8 ↗
8. Diebold U (2003) The surface science of titanium dioxide. Surf Sci Rep 48:53–22910.1016/S0167-5729(02)00100-0 ↗
9. Elgrabli D, Beaudouin R, Jbilou N, Floriani M, Pery A, Rogerieux F, Lacroix G (2015) Biodistribution and clearance of TiO2 nanoparticles in rats after intravenous injection. PLoS One 10:e012449010.1371/journal.pone.0124490 ↗
10. Fabian E, Landsiedel R, Ma-Hock L, Wiench K, Wohlleben W, van Ravenzwaay B (2008) Tissue distribution and toxicity of intravenously administered titanium dioxide nanoparticles in rats. Arch Toxicol 82:151–15710.1007/s00204-007-0253-y ↗
11. Forest V, Leclerc L, Hochepie JF, Trouvé A, Sarry G, Pourchez J (2017) Impact of cerium oxide nanoparticles shape on their in vitro cellular toxicity. Toxicol Vitro 38:136–14110.1016/j.tiv.2016.09.022 ↗
12. Frisch MJ, Trucks GW, Schlegel HB et al (2013) Gaussian 09 (Revision D.01). Gaussian Inc, Wallingford
13. Geraets L, Oomen AG, Krystek P, Jacobsen NR, Wallin H, Laurentie M, Verhaeren HW, Brandon EFA, de Jong WH (2014) Tissue distribution and elimination after oral and intravenous administration of different titanium dioxide nanoparticles in rats. Part Fibre Toxicol 11:003010.1186/1743-8977-11-30 ↗
14. Hanaor DAH, Assadi MHN, Li S, Yu A, Sorrell CC (2012a) Ab initio study of phase stability in doped TiO2. Comput Mech 50:185–19410.1007/s00466-012-0728-4 ↗
15. Hanaor DAH, Xu W, Ferry M, Sorrell CC (2012b) Abnormal grain growth of rutile TiO2 induced by ZrSiO4. J Cryst Growth 359:83–9110.1016/j.jcrysgro.2012.08.015 ↗
16. Hsiao I-L, Huang Y-J (2011) Effects of various physicochemical characteristics on the toxicities of ZnO and TiO nanoparticles toward human lung epithelial cells. Sci Total Environ 409:1219–122810.1016/j.scitotenv.2010.12.033 ↗
17. Huang Y-W, Cambre M, Lee H-J (2017) The toxicity of nanoparticles depends on multiple molecular and physicochemical mechanisms. Int J Mol Sci 18:270210.3390/ijms18122702 ↗
18. Hussain H, Tocci G, Woolcot T, Torrelles X, Pang CL, Humphrey DS, Yim CM, Grinter DC, Cabailh G, Bikondoa O, Lindsay R, Zegenhagen J, Michaelides A, Thornton G (2017) Structure of a model TiO2 photocatalytic interface. Nature Mater 16:461–46610.1038/nmat4793 ↗
19. Jiang J, Oberdorster G, Elder A, Gelein R, Mercer P, Biswas P (2008) Does nanoparticle activity depend upon size and crystal phase? Nanotoxicol 2:33–4210.1080/17435390701882478 ↗
20. Lee JH, Ju JE, Kim BI, Pak PJ, Choi EK, Lee HS, Chung N (2014) Rod-shaped iron oxide nanoparticles are more toxic than sphere-shaped nanoparticles to murine macrophage cells. Environ Toxicol Chem 33:2759–276610.1002/etc.2735 ↗
21. Mammino L (2013) Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability. J Mol Model 19:21277–2214210.1007/s00894-012-1684-9 ↗
22. McLean D, Chandler GS (1980) Contracted gaussian-basis sets for molecular calculations .1. 2nd row atoms, Z=11–18. J Chem Phys 72:5639–564810.1063/1.438980 ↗
23. Mulliken RS (1955) Electronic population analysis on LCAO-MO molecular wave functions. J Chem Phys 23:1833–184010.1063/1.1740588 ↗
24. Olmedo D, Guglielmotti MB, Cabrini RL (2002) An experimental study of the dissemination of titanium and zirconium in the body. J Mater Sci 13:793–796
25. Puškárová I, Breza M (2016) DFT studies of the effectiveness of p-phenylenediamine antioxidants through their Cu(II) coordination ability. Polym Degrad Stab 128:15–2110.1016/j.polymdegradstab.2016.02.028 ↗
26. Raghavachari K, Binkley JS, Seeger R, Pople JA (1980) Self-consistent molecular-orbital methods . 20. Basis set for correlated wave-functions. J Chem Phys 72:650–65410.1063/1.438955 ↗
27. Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 88:899–92610.1021/cr00088a005 ↗
28. Wachters AJH (1970) Gaussian basis set for molecular wavefunctions containing third-row atoms. J Chem Phys 52:1033–103610.1063/1.1673095 ↗
29. Wang JX, Zhou GQ, Chen CY, Yu HW, Wang TC, Ma YM, Jia G, Gao Y, Li B, Sun J, Li Y, Jiao F, Zhao Y, Chai Z (2007) Acute toxicity and biodistribution of different sized titanium dioxide particles in mice after oral administration. Toxicol Let 168:176–18510.1016/j.toxlet.2006.12.001 ↗
30. Wang Y, Chen Z, Ba T, Pu J, Chen T, Song Y, Gu YG, Qian Q, Xu YY, Xiang K, Wang HF, Jia G (2013) Susceptibility of young and adult rats to the oral toxicity of titanium dioxide nanoparticles. Small 9:1742–175210.1002/smll.201201185 ↗
31. Xie G, Wang C, Zhong G (2011) Tissue distribution and excretion of intravenously administered titanium dioxide nanoparticles. Toxicol Lett 205:55–6110.1016/j.toxlet.2011.04.034 ↗
32. Zhang Z, Fenter P, Sturchio NC, Bedzyk MJ, Machesky ML, Wesolowski DJ (2007) Structure of rutile TiO2 (110) in water and 1 molal Rb+ at pH 12: inter-relationship among surface charge, interfacial hydration structure, and substrate structural displacements. Surf Sci 601:1129–114310.1016/j.susc.2006.12.007 ↗