107
Views
2
CrossRef citations to date
0
Altmetric
Research Articles

DFT analysis on the adsorption of melamine in Ga12-N12/P12 nanocages: solvent effects, SERS analysis, reactivity properties

, , , &
Pages 8844-8855 | Received 13 Jul 2022, Accepted 14 Oct 2022, Published online: 27 Oct 2022

References

  • Ahsan, A., Khan, S., Gilani, M. A., & Ayub, K. (2021). Endohedral metallofullerene electrides of Al/B-N/P nanocages: DFT investigations. Journal of Molecular Modeling, 27, 113. https://doi.org/10.1007/s00894-021-04742-z
  • Albrecht, M. G., & Creighton, J. A. (1977). Anomalously intense Raman spectra of pyridine at a silver electrode. Journal of the American Chemical Society, 99(15), 5215–5217. https://doi.org/10.1021/ja00457a071
  • Almuqrin, A., H., Al-Otaibi, J. S., Mary, Y. S., & Mary, Y. S. (2021). DFT computational study towards investigating psychotropic drugs, promazine and trifluoperazine adsorption on graphene, fullerene and carbon cyclic ring nanoclusters. Spectrochimica Acta Part A, 246, 119012. https://doi.org/10.1016/j.saa.2020.119012
  • Al-Otaibi, J. S., Mary, Y. S., Mary, Y. S., & Serdaroglu, G. (2021). Adsorption of adipic acid in Al/B-N/P nanocages DFT investigations. Journal of Molecular Modeling, 27, 113. https://doi.org/10.1007/s00894-021-04742-z
  • Al-Otaibi, J. S., Mary, Y. S., Mary, Y. S., Trivedi, R., & Chakraborty, B. (2022). Theoretical investigation on the adsorption of melamine in Al12/B12-N12/P12 fullerene-like nanocages: a platform for ultrasensitive detection of melamine. Chemical Papers, 76, 225–238. https://doi.org/10.1007/s11696-021-01849-8
  • An, N. T. T., Dao, D. Q., Nam, P. C., Huy, B. T., & Tran, H. N. (2016). Surface enhanced Raman scattering of melamine on silver susbtrate: an experimental and DFT study. Spectrochimica Acta, 169, 230–237. https://doi.org/10.1016/j.saa.2016.06.043
  • Arshad, Y., Khan, S., Hashmi, M. A., & Ayub, K. (2018). Transition metal doping: a new effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages. New Journal of Chemistry, 42(9), 6976–6989. https://doi.org/10.1039/C7NJ04971D
  • Bader, R. F. W. (1990). Atoms in molecules: A quantum theory. Clarendon Press.
  • Bader, R. F. W., & Essen, H. (1984). The characterization of atomic interactions. Journal of Chemical Physics, 80(5), 1943–1960. https://doi.org/10.1063/1.446956
  • Becke, A. D. (1993). Density-functional thermochemistry. III. The role of exact exchange. Journal of Chemical Physics, 98(7), 5648–5652. https://doi.org/10.1063/1.464913
  • Bhalla, V., Grimm, P. C., Chertow, G. M., & Pao, A. C. (2009). Melamine nephrotoxicity: An emerging epidemic in an era of globalization. Kidney International, 75(8), 774–779. https://doi.org/10.1038/ki.2009.16
  • Brown, C. A., Jeong, K. S., Poppenga, R. H., Puschner, B., Miller, D. M., Ellis, A. E., Il Kang, K., Sum, S., Cistola, A. M., & Brown, S. A. (2007). Outbreaks of renal failure associated with melamine and cyanuric acid in dogs and cats in 2004 and 2007. Journal of Veterinary Diagnostic Investigation, 19(5), 525–531. https://doi.org/10.1177/104063870701900510
  • Cao, Q., Yuan, K., Yu, J., Delaunay, J. J., & Che, R. (2017). Ultrafast self-assembly of silver nanostructures on carbon-coated copper grids for surface-enhanced Raman scattering detection of trace melamine. Journal of Colloid and Interface Science, 490, 23–28. https://doi.org/10.1016/j.jcis.2016.11.012
  • Chan, E., Griffiths, S. M., & Chan, C. W. (2008). health risks of melamine in milk products. Lancet (London, England), 372(9648), 1444–1445. Pubic https://doi.org/10.1016/S0140-6736(08)61604-9
  • Chen, L. M., & Liu, Y. N. (2011). Surface enhanced Raman detection of melamine on silver-nanoparticle-decorated silver/carbon nanospheres: effects of metal ions. ACS Applied Materials & Interfaces, 3(8), 3091–3096. https://doi.org/10.1021/am200603y
  • Cheng, J., Su, X.-O., Yao, Y., Han, C., Wang, S., & Zhao, Y. (2016). Highly sensitive detection of melamine using a one step sample treatment combined with a portable Ag nanostructure array SERS sensor. PLoS One, 11(4), e0154402. https://doi.org/10.1371/journal.pone.0154402
  • Chien, C.-Y., Wu, C.-F., Liu, C.-C., Chen, B.-H., Huang, S.-P., Chou, Y.-H., Chang, A.-W., Lee, H.-H., Pan, C.-H., Wu, W.-J., Shen, J.-T., Chang, M.-Y., Huang, C.-H., Shiea, J., Hsieh, T.-J., & Wu, M.-T. (2011). High melamine migration in daily use melamine-made tableware. Journal of Hazardous Materials, 188(1-3), 350–356. https://doi.org/10.1016/j.hazmat.2011.01.128
  • Dennington, R., Keith, R., & Millam, J. (2009). Gaussview, version 5. Semichem Inc.
  • Fan, M., Andrade, G. F. S., & Brolo, A. G. (2011). A review on the fabrication of substrates for surface enhanced Raman spectroscopy and their applications in analytical chemistry. Analytica Chimica Acta, 693(1–2), 7–25. https://doi.org/10.1016/j.aca.2011.03.002
  • Filigenzi, M. S., Tor, E. R., Poppenga, R. H., Aston, L. A., & Puschner, B. (2007). The determination of melamine in muscle tissue by liquid chromatography/tandem mass spectrometry. Rapid Communications in Mass Spectrometry: RCM, 21(24), 4027–4032. https://doi.org/10.1002/rcm.3289
  • Fleischmann, M., Hendra, P. J., & McQuillan, A. J. (1974). Raman spectra of pyridine adsorbed at a silver electrode. Chemical Physics Letters, 26(2), 163–166. https://doi.org/10.1016/0009-2614(74)85388-1
  • Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., … Fox, D. J. (2009). Gaussian 09, Revision A.02, Gaussian, Inc.
  • García, J., C., Johnson, E. R., Keinan, S., Chaudret, R., Piquemal, J. P., Beratan, D. N., & Yang, W. (2011). NCIPLOT: A program for plotting non-covalent interaction regions. Journal of Chemical Theory and Computation, 7(3), 625–632. https://doi.org/10.1021/ct100641a
  • Gossner, C. M., Schlundt, J., Embarek, P. B., Hird, S., Lo-Fo-Wong, D., Beltran, J. J. C., Teoh, K. N., & Tritscher, A. (2009). The melamine incident: implications for international food and feed safety. Environmental Health Perspectives, 117(12), 1803–1808. https://doi.org/10.1289/ehp.0900949
  • Hau, A. K. C., Kwan, T. H., & Li, P. K. T. (2009). Melamine toxicity and the kidney. Journal of the American Society of Nephrology: JASN, 20(2), 245–250. https://doi.org/10.1681/ASN.2008101065
  • Hesaaldin, Z., Mohamad, Y., & Mahmoud, M. (2020). DFT investigaton of AlP-doped BN nanotube for CO gas capturing. Lab in Silico, 2, 38–43. https://doi.org/10.22034/lins20012038
  • Hohenberg, P., & Kohn, W. (1964). Inhomogeneous electron gas. Physical Review, 136(3B), B864–B871. [Database] https://doi.org/10.1103/PhysRev.136.B864
  • Hossain, R., Hasan, M., Shamim, S. U. D., Ferdous, T., Hossain, A., & Ahmed, F. (2021). First-principle study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages. Computational and Theoretical Chemistry, 1197, 113156. https://doi.org/10.1016/j.comptc.2021.113156
  • Hou, N., Wu, Y. Y., & Liu, J. Y. (2016). Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B12N12-M (M = Li, Na, K). International Journal of Quantum Chemistry, 116(17), 1296–1302. https://doi.org/10.1002/qua.25177
  • Huang, G., Ouyang, Z., & Cooks, R. G. (2009). High throughput trace melamine analysis in complex mixtures. Chemical Communications, 5, 556–558. https://doi.org/10.1039/B818059H
  • Humphrey, W., Dalke, A., & Schulten, K. (1996). VMD: Visual molecular dynamics. Journal of Molecular Graphics, 14(1), 33. https://doi.org/10.1016/0263-7855(96)00018-5[PMC][8744570
  • Iqbal, J., & Ayub, K. (2016). Enhanced electronic and nonlinear optical properties of alkali metal (Li, Na, K) doped boron nitride nanocages. Journal of Alloys and Compounds, 687, 976–983. https://doi.org/10.1016/j.jallcom.2016.06.121
  • Jeanmaire, D. L., & Van Duyne, R. P. (1977). Surface Raman spectroelectrochemistry. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, 84(1), 1–20. https://doi.org/10.1016/s0022-0728(77)0470011831
  • Kneipp, K., Wang, Y., Kneipp, H., Perelman, L. T., Itzkan, I., Dasari, R. R., & Feld, M. S. (1997). Single molecule detection using surface enhanced Raman scattering (SERS). Physical Review Letters, 78(9), 1667–1670. https://doi.org/10.1103/PhysRevLett.78.1667
  • Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140(4A), A1133–A1138. https://doi.org/10.1103/PhysRev.140.A1133
  • Kroto, H. W., Heath, J. R., O’Brien, S. C., Curl, R. F., & Smalley, R. E. (1985). C60: Buckminsterfullerene. Nature, 318(6042), 162–163. https://doi.org/10.1038/318162ao
  • Kumer, S., Ebrahimikia, M., & Yari, M. (2020). TATB interaction with carbon naocone and nanocone sheet; A comprehensive computational study. International Journal of New Chemistry, 7, 74.
  • Liu, C.-C., Hsieh, T.-J., Wu, C.-F., Lee, C.-H., Tsai, Y.-C., Huang, T.-Y., Wen, S.-C., Lee, C.-H., Chien, T.-M., Lee, Y.-C., Huang, S.-P., Li, C.-C., Chou, Y.-H., Wu, W.-J., & Wu, M.-T. (2020a). Interrelationship of environmental melamine exposure, biomarkers of oxidative stress and early kidney injury. Journal of Hazardous Materials, 396, 122726. https://doi.org/10.1016/j.jhazmat.2020.122726
  • Liu, S., Kannegulla, A., Kong, X., Sun, R., Liu, Y., Wang, R., Yu, Q., & Wang, A. X. (2020b). Simultaneous colorimetric and surface enhanced Raman scattering detection of melamine from milk. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 231, 118130. https://doi.org/10.1016/j.saa.2020.118130
  • Liu, J., Qiu, L., & Shao, S. (2021). Emerging electronic applications of fullerene derivatives: an era beyond OPV. Journal of Materials Chemistry C, 9(45), 16143–16163. https://doi.org/10.1039/D1TC04038C
  • Lu, T., & Chen, F. (2012). Multiwfn: A multifunctional wavefunction analyzer. Journal of Computational Chemistry, 33, 580–592. https://doi.org/10.1002/jcc.22885
  • Mary, Y. S., Kumar, V. S., Mary, Y. S., Resmi, K. S., & Thomas, R. (2022). Detailed quantum mechanical studies on three bioactive benzimidazole derivatives and their Raman enhancement on adsorption over graphene sheets. Polycyclic Aromatic Compounds, 42, 2581–2590. https://doi.org/10.1080/10406638.2020.1852267
  • Mary, Y. S., & Mary, Y. S. (2021). Utilization of doped/undoped graphene quantum dots for ultrasensitive detection of duphaston, a SERS platform. Spectrochimica Acta Part A, 244, 118865. 10.16/j.saa.2020.118865
  • Mary, Y. S., Varghese, H. T., Panicker, C. Y., Thiemann, T., Al-Saadi, A. A., Popoola, S. A., Van Alsenoy, C., & Jasem, Y. A. (2015). Molecular conformational analysis, vibrational spectra, NO, NLO, HOMO-LUMO and molecular docking studies of ethyl 3-(E)-(anthracen-9-yl)prop-2-enoate based on density functinal theory calculations. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 150, 533–542. https://doi.org/10.1016/j.saa.2015.05.092
  • Mauer, L. J., Chernyshova, A. A., Hiatt, A., Deering, A., & Davis, R. (2009). Melamine detection in infant formula powder using near- and mid-infrared spectroscopy. Journal of Agricultural and Food Chemistry, 57, 3974–3980. https://doi.org/10.1021/jf900587m
  • Mennucci, B., & Tomasi, J. (1997). Continuum salvation models: a new approach to the problem of solute’s charge distribution and cavity boundaries. Journal of Chemical Physics, 106(12), 5151–5158. https://doi.org/10.1063/1.473558
  • Mennucci, B., Tomasi, J., Cammi, R., Cheeseman, J. R., Frisch, M. J., Devlin, F. J., Gabriel, S., & Stephens, P. J. (2002). Polarizable continuum model (PCM) calculations of solvent effects on optical rotations of chiral molecules. The Journal of Physical Chemistry A, 106(25), 6102–6113. https://doi.org/10.1021/jp020124t
  • Muniz-Valencia, R., Ceballos-Magana, S. G., Rosales-Martinez, D., Gonzalo-Lumbreras, R., Santos-Montes, A., Cubedo-Fernandez-Trapiella, A., & Izquierdo-Hornillos, R. C. (2008). Method development and validation for melamine and its derivatives in rice concentrates by liquid chromatography: Application to animal feed samples. Analytical and Bioanalytical Chemistry, 392(3), 523–531. https://doi.org/10.1007/s00216-008-2294-3
  • Nie, S., & Emory, S. R. (1997). Probing single molecules and single nanoparticles by surface enhanced Raman scattering. Science (New York, N.Y.), 275(5303), 1102–1106. https://doi.org/10.1126/science.275.5303.1102
  • Pettersen, E. F., Gsoddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C., & Ferrin, T. E. (2004). UCSF Chimera-a visualization system for exploratory research and analysis. Journal of Computational Chemistry, 25(13), 1605–1612. https://doi.org/10.1002/jcc.20084
  • Qu, C. Q., Qiao, L., Wang, C., Yu, S. S., Zheng, W. T., Fu, Y. Z., & Jiang, Q. (2008). First principle density functional calculations on the field emission properties of BN nanocones. Solid State Communications, 146, 399–402. 10.1016/j.ssc.2008.03.030
  • Ren, B., Liu, G. K., Lian, X. B., Yang, Z. L., & Tian, Z. Q. (2007). Raman spectroscopy on transition metals. Analytical and Bioanalytical Chemistry, 388(1), 29–45. https://doi.org/10.1007/s00216-007-1141-2
  • Shakerzadeh, E., Tahmasebi, E., & Biglari, Z. (2016). A quantum chemical study on the remarkable nonlinear opticl and electronic characteristics of boron nitride nanoclusters by complexation via lithium atom. Journal of Molecular Liquids, 221, 443–451. https://doi.org/10.1016/j.molliq.2016.05.090
  • Sharma, V., Som, N. N., Pillai, S. B., & Jha, P. K. (2020). Utilization of doped GQDs for ultrasensitive detection of catastrophic melamine: A new SERS platform. Spectrochimica Acta, 224, 117352. https://doi.org/10.1016/j.saa.2019.117352
  • Shi, X., Dong, R., Chen, J., Yuan, Y., Long, Q., Guo, J., Li, S., & Chen, B. (2020). An assessment of melamine exposure in Shanghai adults and its association with food consumption. Environmental International, 135, 105363. https://doi.org/10.1016/j.envint.2019.105363
  • Smith, E., & Dent, G. (2005). Modern Raman spectroscopy – A practical approach. John Wiley and Sons Ltd. https://doi.org/10.1002/0470011831
  • Ullah, Z., Mustafa, B., Kim, H. J., Mary, Y. S., Mary, Y. S., & Kwon, H. W. (2022b). DFT of 5-fluoro-2-oxo-1H-pyrazine-3-carboxamide (OPC) adsorption, spectroscopic, solvent effect and SERS analysis. Journal of Molecular Liquids, 357, 119076. https://doi.org/10.1016/j.molliq.2022.119076
  • Ullah, Z., & Thomas, R. (2021). Markovnikov versus anti-Markovnikov addition and C-H activation: Pd-Cu synergistic catalysis. Applied Organometallic Chemistry, 35(1), e6077. https://doi.org/10.1002/aoc.6077
  • Ullah, Z., Zhan, X., Jang, S., Kim, H. J., Mary, Y. S., Al-Otaibi, J. S., & Kwon, H. W. (2022a). Adsorption of diospyrin on the surface of CC/AlN/AlP/GaN nanotubes: A DFT investigation. Journal of Molecular Liquids, 360, 119472. https://doi.org/10.1016/j.molliq.2022.119472
  • Vail, T. M., Jones, P. R., & Sparkman, O. D. (2007). Rapid and unambiguous identification of melamine in contaminated pet food based on mass spectrometry with four degrees of confirmation. Journal of Analytical Toxicology, 31(6), 304–312. https://doi.org/10.1039/jat/31.6.304[PMC][17725875]
  • Viehrig, M., Rajendran, S. T., Sanger, K., Schmidt, M. S., Alstrom, T. S., Rindzevicius, T., Zor, K., & Boisen, A. (2020). Quantitative SERS assay on a single chip enabled by electrochemically assisted regeneration: A method for detection of melamine in milk. Analytical Chemistry, 92(6), 4317–4325. https://doi.org/10.1021/acs.analchem.9b05060
  • World Health Organization. (2009). WHO guidelines for safe surgery: Safe surgery save lifes.
  • Wuest, J. D., & Rochefort, A. (2010). Strong adsorption of aminotriazines on graphene. Chemical Communications (Cambridge, England), 46(17), 2923–2925. https://doi.org/10.1039/b926286e
  • Wu, C.-F., Hsieh, T.-J., Chen, B.-H., Liu, C.-C., & Wu, M.-T. (2013). A crossover study of noodle soup consumption in melamine bowls and total melamine excretion in urine. JAMA Internal Medicine, 173(4), 317–319. https://doi.org/10.1001/jamainternmed.2013.1569
  • Wu, C.-F., Hsiung, C. A., Tsai, H.-J., Tsai, Y.-C., Hsieh, H.-M., Chen, B.-H., & Wu, M.-T. (2018). Interaction of melamine and di-(2-ethylhexyl)phthalate exposure on markers of early renal damage in children: the 2011 Taiwan food scandal. Environmental Pollution (Barking, Essex : 1987), 235, 453–461. https://doi.org/10.1016/j.envpol.2017.12.107
  • Xu, X. M., Ren, Y. P., Zhu, Y., Cai, Z. X., Han, J. L., Huang, B. F., & Zhu, Y. (2009a). Direct determination of melamine in dairy products by gas chromatography/mass spectrometry with coupled column separation. Analytica Chimica Acta, 650(1), 39–43. https://doi.org/10.1016/j.aca.2009.04.026
  • Xu, X., Wang, J., Jiao, K., & Yang, X. (2009b). Colorimetric detection of mercury ion (Hg2+) based on DNA oliqonuclotides and unmodified gold nanoparticles sensing system with a tunable detection range. Biosensors & Bioelectronics, 24(10), 3153–3158. https://doi.org/10.1016/j.bios.2009.03.025
  • Yang, S., Wei, T., & Jin, F. (2017). When metal clusters meet carbon cages: Endohedral cluster fullerenes. Chemical Society Reviews, 46(16), 5005–5058. https://doi.org/10.1039/C6C500498A[PMC][28681052]
  • Yonzon, C. R., Haynes, C. L., Zhang, X., Walsh, J. T., & Van Duyne, R. P. (2004). A glucose biosensor based on surface enhanced Raman scattering: improved partition layer, temporal stability, reversibility and resistance to serum protein interference. Analytical Chemistry, 76(1), 78–85. https://doi.org/10.1021/ac035134k
  • Yuan, X., Luo, K., Zhang, K., He, J., Zhao, Y., & Yu, D. (2016). Combinatorial vibration-mode assignment for FTIR spectrum of crystalline melamine: a strategic approach towards theoretical IR vibrational calculations of triazine-based compounds. The Journal of Physical Chemistry. A, 120(38), 7427–7433. https://doi.org/10.1021/acs.jpca.6b06015
  • Zhang, J. (2018). libreta: Computerized optimization and code synthesis for electron repulsion integral evaluation. Journal of Chemical Theory and Computation, 14(2), 572–587. https://doi.org/10.1021/acs.jctc.7b00788
  • Zhao, Z., & Li, Z. (2020). Theoretical assessment of the differences in transition metal embedded fullerene-like Ga12N12 clusters. Chemical Physics Letters, 754, 137752. https://doi.org/10.1016/j.cplett.2020.137752
  • Zhu, H., & Kannan, K. (2020a). Determination of melamine and its derivatives in textiles and infant clothing purchased in the United States. The Science of the Total Environment, 710, 136396. https://doi.org/10.1016/j.scitotenv.2019.136396
  • Zhu, H., & Kannan, K. (2020b). Occurrence and distribution of melamine and its derivatives in surface water, drinking water, precipitation, wastewater and swimming pool water. Environmental Pollution (Barking, Essex: 1987), 258, 113743. https://doi.org/10.1016/j.envpol.2019.113743

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.