Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study

Abstract

Density functional theory was used to study the adsorption behavior of ibuprofen (IBP) on an aluminum nitride (AlN) nanocage. The adsorption energy of IBP on the AlN surface was calculated to be about −29.43 kcal/mol in the most stable complex. Furthermore, the IBP concentration effect was examined on the adsorption behavior. We found that the IBP molecule adsorbed on the AlN nanocage through an electrostatic mechanism. Moreover, after IBP adsorption, the AlN HOMO-LUMO gap decreased significantly from 3.99 to 2.84 eV, and the work function value of AlN-IBP complex became smaller (by about 14.5%) compared to that of the pristine AlN nanocage. Thus, AlN might be an electronic or a work function-type sensor for IBP detection. Based on the polarizable continuum model calculations, the AlN-IBP complex in water medium was more stable compared to the gas phase. Our findings also revealed that the AlN nanocage would selectively identify the IBP molecule in the presence of environmental pollutants.

This is a preview of subscription content, access via your institution.

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6

Availability of data and material

Confirm

Code availability

None

References

  1. 1.

    Liu G, Ren G, Zhao L, Cheng L, Wang C, Sun B (2017) Antibacterial activity and mechanism of bifidocin A against Listeria monocytogenes. Food Control 73:854-861

  2. 2.

    Madikizela LM, Chimuka L (2016) Determination of ibuprofen, naproxen and diclofenac in aqueous samples using a multi-template molecularly imprinted polymer as selective adsorbent for solid-phase extraction. J Pharm Biomed Anal 128:210–215

    CAS  PubMed  Article  Google Scholar 

  3. 3.

    Li X, Zhang R, Zhang X, Zhu P, Yao T (2020) Silver‐catalyzed decarboxylative allylation of difluoroarylacetic acids with allyl sulfones in water. Chem–An Asian J 15 (7):1175-1179

  4. 4.

     Zhu S, Zheng Z, Peng H, Sun J, Zhao X-E, Liu H (2020) Quadruplex stable isotope derivatization strategy for the determination of panaxadiol and panaxatriol in foodstuffs and medicinal materials using ultra high performance liquid chromatography tandem mass spectrometry. J Chromatography A 1616:460794

  5. 5.

    Švorc Ľ, Strežová I, Kianičková K, Stanković DM, Otřísal P, Samphao A (2018) An advanced approach for electrochemical sensing of ibuprofen in pharmaceuticals and human urine samples using a bare boron-doped diamond electrode. J Electroanal Chem 822:144–152

    Article  CAS  Google Scholar 

  6. 6.

    Chen S, Hassanzadeh-Aghdam M, Ansari R (2018) An analytical model for elastic modulus calculation of SiC whisker-reinforced hybrid metal matrix nanocomposite containing SiC nanoparticles. J Alloys Compd 767:632–641

    CAS  Article  Google Scholar 

  7. 7.

    Zou Q, Xing P, Wei L, Liu B (2019) Gene2vec: gene subsequence embedding for prediction of mammalian N6-methyladenosine sites from mRNA. Rna 25:205–218

    CAS  PubMed  PubMed Central  Article  Google Scholar 

  8. 8.

    Lin J, Wang Y, Wei X, Kong S, Liu Z, Liu J, Zhang F, Lin S, Ji B, Zhou Z (2020) Controllable antibacterial and bacterially anti-adhesive surface fabricated by a bio-inspired beetle-like macromolecule. Int J Bio Macromol 157:553–560

  9. 9.

    Rivelino R, Dos Santos RB, de Brito Mota F, Gueorguiev GK (2010) Conformational effects on structure, electron states, and Raman scattering properties of linear carbon chains terminated by graphene-like pieces. J Phys Chem C 114:16367–16372

    CAS  Article  Google Scholar 

  10. 10.

    Parandin F, Jalilian J, Jalilian J (2019) Tuning of electronic and optical properties in ZnX (X= O, S, Se and Te) monolayer: hybrid functional calculations. Chemical Review and Letters 2:76–83

    Google Scholar 

  11. 11.

    Yang D, Wang S, Zhang Q, Sellin P, Chen G (2004) Thermal and electrical transport in multi-walled carbon nanotubes. Phys Lett A 329:207–213

    CAS  Article  Google Scholar 

  12. 12.

    Zheng J, Yang H, Xie M, Li D (2019) The π-acidity/basicity of cyclic trinuclear units (CTUs): from a theoretical perspective to potential applications. Chem Commun 55:7134–7146

    CAS  Article  Google Scholar 

  13. 13.

    Lv Z, Kumar N (2020) Software defined solutions for sensors in 6G/IoE. Comput Commun 153:42–47

    Article  Google Scholar 

  14. 14.

    Wei Z, Chen W, Wang Z, Li N, Zhang P, Zhang M, Zhao L, Qiang Q (2020) High-temperature persistent luminescence and visual dual-emitting optical temperature sensing in self-activated CaNb2O6: Tb3+ phosphor. Journal of the American Ceramic Society, DOI

    Google Scholar 

  15. 15.

    Wang M, Hu M, Hu B, Guo C, Song Y, Jia Q, He L, Zhang Z, Fang S (2019) Bimetallic cerium and ferric oxides nanoparticles embedded within mesoporous carbon matrix: electrochemical immunosensor for sensitive detection of carbohydrate antigen 19-9. Biosens Bioelectron 135:22–29

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  16. 16.

    Lin J, Hu J, Wang W, Liu K, Zhou C, Liu Z, Kong S, Lin S, Deng Y, Guo Z (2021) Thermo and light-responsive strategies of smart titanium-containing composite material surface for enhancing bacterially anti-adhesive property. Chem Eng J 407:125783

    CAS  Article  Google Scholar 

  17. 17.

    Gleiter H (2000) Nanostructured materials: basic concepts and microstructure. Acta Mater 48:1–29

    CAS  Article  Google Scholar 

  18. 18.

    Wang S, Zhao Y, Li J, Lai H, Qiu C, Pan N, Gong Q (2020) Neurostructural correlates of hope: dispositional hope mediates the impact of the SMA gray matter volume on subjective well-being in late adolescence. Soc Cogn Affect Neurosci 15:395–404

    PubMed  PubMed Central  Article  Google Scholar 

  19. 19.

    Liu Y, Hu B, Wu S, Wang M, Zhang Z, Cui B, He L, Du M (2019) Hierarchical nanocomposite electrocatalyst of bimetallic zeolitic imidazolate framework and MoS2 sheets for non-Pt methanol oxidation and water splitting. Appl Catal B Environ 258:117970

    CAS  Article  Google Scholar 

  20. 20.

    Wang M, Hu M, Li Z, He L, Song Y, Jia Q, Zhang Z, Du M (2019) Construction of Tb-MOF-on-Fe-MOF conjugate as a novel platform for ultrasensitive detection of carbohydrate antigen 125 and living cancer cells. Biosens Bioelectron 142:111536

    PubMed  Article  CAS  PubMed Central  Google Scholar 

  21. 21.

    Wang M, Yang L, Hu B, Liu J, He L, Jia Q, Song Y, Zhang Z (2018) Bimetallic NiFe oxide structures derived from hollow NiFe Prussian blue nanobox for label-free electrochemical biosensing adenosine triphosphate. Biosens Bioelectron 113:16–24

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  22. 22.

    Jia L, Liu B, Zhao Y, Chen W, Mou D, Fu J, Wang Y, Xin W, Zhao L (2020) Structure design of MoS 2@ Mo 2 C on nitrogen-doped carbon for enhanced alkaline hydrogen evolution reaction. J Mater Sci 55:16197–16210

    CAS  Article  Google Scholar 

  23. 23.

    Zhang Y, Xu C, Chen P, Nahas Y, Prokhorenko S, Bellaiche L (2020) Emergence of skyrmionium in a two-dimensional CrGe (Se, Te) 3 Janus monolayer. Phys Rev B 102:241107

    CAS  Article  Google Scholar 

  24. 24.

    S. Iijima, Helical microtubules of graphitic carbon, nature, 354 (1991) 56-58.

  25. 25.

    Wang P, Yao T, Li Z, Wei W, Xie Q, Duan W, Han H (2020) A superhydrophobic/electrothermal synergistically anti-icing strategy based on graphene composite. Compos Sci Technol 198:108307

    CAS  Article  Google Scholar 

  26. 26.

    Wang P, Zhang X, Duan W, Teng W, Liu Y, Xie Q Superhydrophobic flexible supercapacitors formed by integrating hydrogel with functional carbon nanomaterials, Chinese Journal of Chemistry. DOI.

  27. 27.

    Liu H, Liu X, Zhao F, Liu Y, Liu L, Wang L, Geng C, Huang P (2020) Preparation of a hydrophilic and antibacterial dual function ultrafiltration membrane with quaternized graphene oxide as a modifier. J Colloid Interface Sci 562:182–192

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  28. 28.

    Chopra NG, Luyken R, Cherrey K, Crespi VH, Cohen ML, Louie SG, Zettl A (1995) Boron nitride nanotubes. Science 269:966–967

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  29. 29.

    Tondare V, Balasubramanian C, Shende S, Joag D, Godbole V, Bhoraskar S, Bhadbhade M (2002) Field emission from open ended aluminum nitride nanotubes. Appl Phys Lett 80:4813–4815

    CAS  Article  Google Scholar 

  30. 30.

    Chen X, Ma J, Hu Z, Wu Q, Chen Y (2005) AlN nanotube: round or faceted? J Am Chem Soc 127:7982–7983

    CAS  PubMed  Article  Google Scholar 

  31. 31.

    Wu Q, Hu Z, Wang X, Lu Y, Chen X, Xu H, Chen Y (2003) Synthesis and characterization of faceted hexagonal aluminum nitride nanotubes. J Am Chem Soc 125:10176–10177

    CAS  PubMed  Article  Google Scholar 

  32. 32.

    Kang D, Zhirnov V, Sanwald R, Hren J, Cuomo J (2001) Field emission from ultrathin coatings of AlN on Mo emitters. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena 19:50–54

    CAS  Article  Google Scholar 

  33. 33.

    Zhong P-F, Lin H-M, Wang L-W, Mo Z-Y, Meng X-J, Tang H-T, Pan Y-M (2020) Electrochemically enabled synthesis of sulfide imidazopyridines via a radical cyclization cascade. Green Chem 22:6334–6339

    CAS  Article  Google Scholar 

  34. 34.

    Ju Y, Shen T, Wang D (2020) Bonding behavior between reactive powder concrete and normal strength concrete. Constr Build Mater 242:118024

    CAS  Article  Google Scholar 

  35. 35.

    Wang Q, Sun Q, Jena P, Kawazoe Y (2009) Potential of AlN nanostructures as hydrogen storage materials. ACS Nano 3:621–626

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  36. 36.

    C. Xu, L. Xue, C. Yin, G. Wang, Formation and photoluminescence properties of AlN nanowires, physica status solidi (a), 198 (2003) 329-335.

  37. 37.

    Cong H, Ma H, Sun X (2002) Synthesis of aluminum nitride nanowires. Phys B Condens Matter 323:354–356

    CAS  Article  Google Scholar 

  38. 38.

    Haber JA, Gibbons PC, Buhro WE (1997) Morphological control of nanocrystalline aluminum nitride: aluminum chloride-assisted nanowhisker growth. J Am Chem Soc 119:5455–5456

    CAS  Article  Google Scholar 

  39. 39.

    Haber JA, Gibbons PC, Buhro WE (1998) Morphologically selective synthesis of nanocrystalline aluminum nitride. Chem Mater 10:4062–4071

    CAS  Article  Google Scholar 

  40. 40.

    Tang Y, Cong H, Zhao Z, Cheng H (2005) Field emission from AlN nanorod array. Appl Phys Lett 86:153104

    Article  CAS  Google Scholar 

  41. 41.

    Zhang Y, Liu J, He R, Zhang Q, Zhang X, Zhu J (2001) Synthesis of aluminum nitride nanowires from carbon nanotubes. Chem Mater 13:3899–3905

    CAS  Article  Google Scholar 

  42. 42.

    Liu C, Hu Z, Wu Q, Wang X, Chen Y, Lin W, Sang H, Deng S, Xu N (2005) Synthesis and field emission properties of aluminum nitride nanocones. Appl Surf Sci 251:220–224

    CAS  Article  Google Scholar 

  43. 43.

    Goh W, Patriarche G, Bonanno P, Gautier S, Moudakir T, Abid M, Orsal G, Sirenko A, Cai Z-H, Martinez A (2011) Structural and optical properties of nanodots, nanowires, and multi-quantum wells of III-nitride grown by MOVPE nano-selective area growth. J Cryst Growth 315:160–163

    CAS  Article  Google Scholar 

  44. 44.

    Beheshtian J, Peyghan AA, Bagheri Z (2012) Selective function of Al12N12 nano-cage towards NO and CO molecules. Comput Mater Sci 62:71–74

    CAS  Article  Google Scholar 

  45. 45.

    Cui D, Li J, Zhang X, Zhang L, Chang H, Wang Q (2021) Pyrolysis temperature effect on compositions of basic nitrogen species in Huadian shale oil using positive-ion ESI FT-ICR MS and GC-NCD. J Anal Appl Pyrol 153:104980

  46. 46.

    Liu Y, Xu T, Liu Y, Gao Y, Di C (2020) Wear and heat shock resistance of Ni-WC coating on mould copper plate fabricated by laser. J Mater Res Technol 9 (4):8283–8288

  47. 47.

    Omidvar A (2017) Borophene: a novel boron sheet with a hexagonal vacancy offering high sensitivity for hydrogen cyanide detection. Computational and Theoretical Chemistry 1115:179–184

    CAS  Article  Google Scholar 

  48. 48.

    Kakanakova-Georgieva A, Gueorguiev GK, Yakimova R, Janzén E (2004) Effect of impurity incorporation on crystallization in AlN sublimation epitaxy. J Appl Phys 96:5293–5297

    CAS  Article  Google Scholar 

  49. 49.

    Wang J, Lu S, Wang Y, Li C, Wang K (2020) Effect analysis on thermal behavior enhancement of lithium–ion battery pack with different cooling structures. J Energy Storage 32:101800

    Article  Google Scholar 

  50. 50.

    Kamalinahad S, Solimannejad M, Shakerzadeh E (2016) Sensing of ozone (O3) molecule via pristine singe-walled aluminum nitride nanotube: a DFT study. Superlattice Microst 89:390–397

    CAS  Article  Google Scholar 

  51. 51.

    Mohammadi R, Hosseinian A, Khosroshahi ES, Edjlali L, Vessally E (2018) DFT study on the adsorption behavior and electronic response of AlN nanotube and nanocage toward toxic halothane gas. Physica E: Low-dimensional Systems and Nanostructures 98:53–59

    CAS  Article  Google Scholar 

  52. 52.

    Yu Y-X (2014) A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN. J Mater Chem A 2:8910–8917

    CAS  Article  Google Scholar 

  53. 53.

    Peyghan AA, Rastegar SF, Hadipour NL (2014) DFT study of NH3 adsorption on pristine. Ni-and Si-doped graphynes, Physics Letters A 378:2184–2190

    CAS  Article  Google Scholar 

  54. 54.

    Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244

    CAS  Article  Google Scholar 

  55. 55.

    Becke A (1993) Density-functional thermochemistry. III, The role of exact, DOI

    Google Scholar 

  56. 56.

    Gholizadeh R, Yu Y-X (2015) N2O+ CO reaction over Si-and Se-doped graphenes: an ab initio DFT study. Appl Surf Sci 357:1187–1195

    CAS  Article  Google Scholar 

  57. 57.

    E. Chigo-Anota, A. Escobedo-Morales, H. Hernández-Cocoletzi, J.L. y López, Nitric oxide adsorption on non-stoichiometric boron nitride fullerene: structural stability, physicochemistry and drug delivery perspectives, Physica E: Low-dimensional Systems and Nanostructures, 74 (2015) 538-543.

  58. 58.

    Singla P, Riyaz M, Singhal S, Goel N (2016) Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction. Phys Chem Chem Phys 18:5597–5604

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  59. 59.

    Kleinpeter E, Frank A (2009) Distinction of Push,pull effect and steric hindrance in disubstituted alkynes. Tetrahedron 65:4418–4421

    CAS  Article  Google Scholar 

  60. 60.

    Hadipour NL, Ahmadi Peyghan A, Soleymanabadi H (2015) Theoretical study on the Al-doped ZnO nanoclusters for CO chemical sensors. J Phys Chem C 119:6398–6404

    CAS  Article  Google Scholar 

  61. 61.

    Henne S, Bredenkötter B, Baghi AAD, Schmid R, Volkmer D (2012) Advanced buckyball joints: synthesis, complex formation and computational simulations of centrohexaindane-extended tribenzotriquinacene receptors for C 60 fullerene. Dalton Trans 41:5995–6002

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  62. 62.

    Weinhold F, Landis CR (2001) Natural bond orbitals and extensions of localized bonding concepts. Chem Educ Res Pract 2:91–104

    CAS  Article  Google Scholar 

  63. 63.

    Ponce-Vargas M, Lefebvre C, Boisson J-C, Hénon E (2019) Atomic decomposition scheme of noncovalent interactions applied to host–guest assemblies. J Chem Inf Model 60:268–278

    Article  CAS  Google Scholar 

  64. 64.

    Richardson O (1924) Electron emission from metals as a function of temperature. Phys Rev 23:153

    CAS  Article  Google Scholar 

  65. 65.

    Cossi M, Barone V, Cammi R, Tomasi J (1996) Ab initio study of solvated molecules: a new implementation of the polarizable continuum model. Chem Phys Lett 255:327–335

    CAS  Article  Google Scholar 

  66. 66.

    Chatterjee A, Balaji T, Matsunaga H, Mizukami F (2006) A reactivity index study to monitor the role of solvation on the interaction of the chromophores with amino-functional silanol surface for colorimetric sensors. J Mol Graph Model 25:208–218

    CAS  PubMed  Article  PubMed Central  Google Scholar 

  67. 67.

    Li J, Lu Y, Ye Q, Cinke M, Han J, Meyyappan M (2003) Carbon nanotube sensors for gas and organic vapor detection. Nano Lett 3:929–933

    CAS  Article  Google Scholar 

Download references

Author information

Affiliations

Authors

Contributions

Y. Wei and P. Liu have equal contributed in the investigation, methodology, validation, and writing—review and editing.

Corresponding author

Correspondence to Yu Wei.

Ethics declarations

Ethical approval

Not required

Consent to participate

Confirm

Consent to publish

Confirm

Conflict of interest

The authors declare no competing interests.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Wei, Y., Liu, P. Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study. Struct Chem (2021). https://doi.org/10.1007/s11224-021-01750-w

Download citation

Keywords

  • Sensor
  • AlN nanocage
  • Ibuprofen
  • Electrostatic mechanism
  • Density functional theory