Investigation of Electronic and Molecular Features of Zn3S3/PEG4000 Nano-Composite Using the DFT Method

Yıl 2024, Cilt: 11 Sayı: 2, 565 - 574, 15.05.2024

Manahil Hraja , Aula Al Hindawi , Nagham Shiltagh

https://doi.org/10.18596/jotcsa.1356389

Cited By: 1

Öz

Molecular geometry structures were accurately optimized to low convergence energy thresholds for the Zn3S3 cluster before and after adding Polyethylene Glycol (PEG4000). Density functional theory DFT/ B3LYP calculations with 6-113G (d, p) basis set were employed to investigate structural and electronic properties of Zn3S3/PEG4000 composite. The FTIR spectral lines were analyzed where an agreement of FTIR spectra of titled molecules was evaluated between experimental and theoretical findings of the active peaks of O–H, C–H, C=O, C–O–C, and Zn–S functional groups. The vibrational modes frequencies were systematically analyzed on the distribution basis of potential energy around the range 0–4000 cm-1 and observed 12 modes of vibrations for the Zn3S3 molecule, while 36 modes for the Zn3S3/PEG4000 compound. Frontier high occupied, and low unoccupied molecular orbitals (HOMO&LUMO) were calculated and plotted to obtain the energy gap (E𝒈) resulting from the difference between those orbitals. The promising indicator was obtained at increasing E𝒈 from (4.031 to 4.459) eV after adding PEG4000, pointing out the effect of polymer on the ZnS surface as a capping agent. Additionally, electronic features of the mentioned structures, such as IP, EA, Ef, E𝒈, 𝐶𝑝, χ, η, Ѕ, and ω, were calculated. Finally, the molecular electrostatic potential (MEP) diagram of Zn3S3 and Zn3S3/ PEG4000 and charge densities of isosurface and contour diagrams were estimated, showing the nucleophilic and electrophilic attack of these compounds.

Anahtar Kelimeler

PEG4000 polymer, ZnSNPs, HOMO&LUMO, Vibrational frequencies, DFT

Kaynakça

• 1. Hamad S, Catlow CRA. Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4 nm. J Cryst Growth [Internet]. 2006 Aug 15;294 (1):2–8. Available from: <URL>.
• 2. Lashgari H, Boochani A, Shekaari A, Solaymani S, Sartipi E, Mendi RT. Electronic and optical properties of 2D graphene-like ZnS: DFT calculations. Appl Surf Sci [Internet]. 2016 Apr 30;369:76–81. Available from: <URL>.
• 3. Abd-Alameer Jawad S, Ali Ahmed H. Synthesis, Characterization and Study of Amide Ligand Type N2S2 and Metal Complexes with Di Valance Manganese, Zinc and tri Valance Iron. Ann Rom Soc Cell Biol [Internet]. 2021 Apr 2;25:8511–20. Available from: <URL>.
• 4. Wang Z, Daemen LL, Zhao Y, Zha CS, Downs RT, Wang X, et al. Morphology-tuned wurtzite-type ZnS nanobelts. Nat Mater [Internet]. 2005 Dec 1;4(12):922–7. Available from: <URL>.
• 5. Alesary HF, Ismail HK, Shiltagh NM, Alattar RA, Ahmed LM, Watkins MJ, et al. Effects of additives on the electrodeposition of Zn Sn alloys from choline chloride/ethylene glycol-based deep eutectic solvent. J Electroanal Chem [Internet]. 2020 Oct 1;874:114517. Available from: <URL>.
• 6. Turki ZT, Al Hindawi AM, Shiltagh NM. Green Synthesis of CdS Nanoparticles using Avocado Peel Extract. NanoWorld J [Internet]. 2022;08(03). Available from: <URL>.
• 7. Shiltagh NM, Ridha NJ, Hindawi AM Al, Tahir KJ, Madlol RA, Alesary HF, et al. Studying the optical properties of silver nitrates using a pulsed laser deposition technique. In: AIP Conference Proceedings [Internet]. American Institute of Physics Inc.; 2020. p. 050059. Available from: <URL>.
• 8. Al Hindawi AM, Obaid NH, Juadah I, Shiltagh N, Tahit KJ. Fabrication and Characterization of Silver Nanop- articles Using Plant Extract. Int J Pharm Res [Internet]. 2020 Mar 1;12(2):985–8. Available from: <URL>.
• 9. Jawad RA, Shiltagh N, Aboud LH, Watkins MJ. The Effect of Silver Nanoparticles on a Mixture of MB-dye/ PVA-Polymer as Determined by Absorption and Emiss- ion Spectra Measurements. NanoWorld J [Internet]. 2021;7(1):13–21. Available from: <URL>.
• 10. Tahir KJ, Obeed HH, Shiltagh NM. Study optical properties of R6G dye doped in polymer PVA. J Phys Conf Ser [Internet]. 2019 Jul 1;1234(1):012048. Available from: <URL>.
• 11. Brittain WJ, Minko S. A structural definition of polymer brushes. J Polym Sci Part A Polym Chem [Internet]. 2007 Aug 15;45(16):3505–12. Available from: <URL>.
• 12. Almashhadani NJH. UV-Exposure effect on the mechanical properties of PEO/PVA blends. Iraqi J Sci [Internet]. 2021 Jul 2;62(6):1879–92. Available from: <URL>.
• 13. Wang Y, Wang B, Jiang X, Jiang M, Xu C, Shao C, et al. Polyethylene glycol 4000 treatment for children with constipation: A randomized comparative multicenter study. Exp Ther Med [Internet]. 2012 May 17;3(5):853–6. Available from: <URL>.
• 14. Corazziari E, Badiali D, Habib FI, Reboa G, Pitto G, Mazzacca G, et al. Small volume isosmotic polyethylene glycol electrolyte balanced solution (PMF-100) in treatment of chronic nonorganic constipation. Dig Dis Sci [Internet]. 1996 Aug;41(8):1636–42. Available from: <URL>.
• 15. Pashankar DS, Bishop WP. Efficacy and optimal dose of daily polyethylene glycol 3350 for treatment of constipation and encopresis in children. J Pediatr [Internet]. 2001 Sep 1;139(3):428–32. Available from: <URL>.
• 16. Keerthana M, Komala G, Nagaraju R. Polymeric Micelles of Oregano - Formulation and In-Vitro Evalua- tion. Curr Trends Biotechnol Pharm [Internet]. 2023 Feb 20;17(1):660–70. Available from: <URL>.
• 17. Chen X, Liu G, Zhao L, Du L, Xie J, Wei D. Lactiplantibacillus plantarum X7022 ameliorates loperamide‐induced constipation and modulates gut microbiota in mice. Food Bioeng [Internet]. 2022 Dec 2;1(3–4):252–63. Available from: <URL>.
• 18. Wu LC, Zheng ED, Sun HY, Lin XZ, Pan JY, Lin XX. Observation of the application effect of low-volume polyethylene glycol electrolyte lavage solution (PEG-ELS) combined with ascorbic acid tablets in bowel preparation for colonoscopy in hospitalized patients. Front Oncol [Internet]. 2023 Apr 14;13:1038461. Available from: <URL>.
• 19. Yu Z, Shen X, Yu H, Tu H, Chittasupho C, Zhao Y. Smart Polymeric Nanoparticles in Cancer Immunothe- rapy. Pharmaceutics [Internet]. 2023 Feb 26;15(3): 775. Available from: <URL>.
• 20. Figueiredo AQ, Rodrigues CF, Fernandes N, de Melo-Diogo D, Correia IJ, Moreira AF. Metal-Polymer Nanoconjugates Application in Cancer Imaging and Therapy. Nanomaterials [Internet]. 2022 Sep 13;12 (18):3166. Available from: <URL>.
• 21. Rahimi R, Solimannejad M. Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study. Surfaces and Interfaces [Internet]. 2022 Apr 1;29:101723. Available from: <URL>.
• 22. Huang EW, Lee WJ, Singh SS, Kumar P, Lee CY, Lam TN, et al. Machine-learning and high-throughput studies for high-entropy materials. Mater Sci Eng R Reports [Internet]. 2022 Jan 1;147:100645. Available from: <URL>.
• 23. Adekoya OC, Adekoya GJ, Sadiku RE, Hamam Y, Ray SS. Density Functional Theory Interaction Study of a Polyethylene Glycol-Based Nanocomposite with Cephalexin Drug for the Elimination of Wound Infect- ion. ACS Omega [Internet]. 2022 Sep 27;7(38):33808 –20. Available from: <URL>.
• 24. Huang B, von Lilienfeld OA, Krogel JT, Benali A. Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML. J Chem Theory Comput [Internet]. 2023 Mar 28;19(6):1711–21. Available from: <URL>.
• 25. Alaa Hussein T, Shiltagh NM, Kream Alaarage W, Abbas RR, Jawad RA, Abo Nasria AH. Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study. Results Chem [Internet]. 2023 Jan 1;5:100978. Available from: <URL>.
• 26. Hussein MT, Thjeel HA. Vibration Properties of ZnS nanostructure Wurtzoids: ADFT Study. J Phys Conf Ser [Internet]. 2019 Feb 1;1178(1):012015. Available from: <URL>.
• 27. Hussain MT, Thjeel HA. Study of geometrical and electronic properties of ZnS wurtzoids via DFT. Chalcogenide Lett [Internet]. 2018;15(10):523–8. Available from: <URL>.
• 28. Hraja MA, Al Hindawi AM, Shiltagh NM. Synthesis, Characterization And Studying The Optical Properties Of Zinc Sulfide Nanoparticles In The Presence Of Peg 4000. J Aeronaut Mater. 2023;43:37–48.
• 29. Becke AD. Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys. 1993 Apr 1;98(7):5648–52. Available from: <URL>.
• 30. Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B Condens Matter [Internet]. 1998;37:785–9. Available from: <URL>.
• 31. Sadoon AM. Theoretical Investigation of the Struct- ures and Energetics of (MX)-Ethanol Complexes in the Gas Phase. J Turkish Chem Soc Sect A Chem [Internet] . 2023 Feb 28;10(1):47–54. Available from: <URL>.
• 32. Pople JA, Gill PMW, Johnson BG. Kohn—Sham density-functional theory within a finite basis set. Chem Phys Lett [Internet]. 1992 Nov 20;199(6):557–60. Available from: <URL>.
• 33. Parey V, Jyothirmai MV, Kumar EM, Saha B, Gaur NK, Thapa R. Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation. Carbon N Y [Internet]. 2019 Mar 1;143:38–50. Available from: <URL>.
• 34. Huang Y, Rong C, Zhang R, Liu S. Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory. J Mol Model [Internet]. 2017 Jan 8;23(1):3. Available from: <URL>.
• 35. Kaufman GB. Inorganic chemistry: principles of structure and reactivity, fourth ed. (Huheey, James E.; Keiter, Ellen A.; Keiter, Richard L.). J Chem Educ. 1993 Oct 1;70(10):A279. Available from: <URL>.
• 36. De Proft F, Geerlings P. Conceptual and Computat- ional DFT in the Study of Aromaticity. Chem Rev [Internet]. 2001 May 1;101(5):1451–64. Available from: <URL>.
• 37. Kaur J, Sharma M, Pandey OP. Photoluminescence and photocatalytic studies of metal ions (Mn and Ni) doped ZnS nanoparticles. Opt Mater (Amst) [Internet]. 2015 Sep 1;47:7–17. Available from: <URL>.
• 38. Kharazmi A, Faraji N, Mat Hussin R, Saion E, Yunus WMM, Behzad K. Structural, optical, opto-thermal and thermal properties of ZnS–PVA nanofluids synthesized through a radiolytic approach. Beilstein J Nanotechnol [Internet]. 2015 Feb 23;6:529–36. Available from: <URL>.
• 39. Abdelmoulahi H, Ghalla H, Nasr S, Bahri M, Bellissent-Funel MC. Hydrogen-bond network in liquid ethylene glycol as studied by neutron scattering and DFT calculations. J Mol Liq [Internet]. 2016 Aug 1;220:527–39. Available from: <URL>.
• 40. Pretsch E, Bühlmann P, Badertscher M. Structure Determination of Organic Compounds. Berlin, Heidelb- erg: Springer Berlin Heidelberg; 2020. Available from: <URL>.
• 41. Yang H, Holloway PH, Ratna BB. Photoluminescent and electroluminescent properties of Mn-doped ZnS nanocrystals. J Appl Phys [Internet]. 2003 Jan 1;93(1) :586–92. Available from: <URL>.
• 42. Nanaki SG, Kyzas GZ, Tzereme A, Papageorgiou M, Kostoglou M, Bikiaris DN, et al. Synthesis and charact- erization of modified carrageenan microparticles for the removal of pharmaceuticals from aqueous soluti- ons. Colloids Surfaces B Biointerfaces. 2015 Mar;127: 256–65. Available FROM: <URL>.
• 43. Liu LN, Dai JG, Zhao TJ, Guo SY, Hou DS, Zhang P, et al. A novel Zn(II) dithiocarbamate/ZnS nanocom- posite for highly efficient Cr6+ removal from aqueous solutions. RSC Adv [Internet]. 2017 Jul 12;7(56): 35075–85. Available from: <URL>.
• 44. Bhargava RN, Gallagher D, Hong X, Nurmikko A. Optical properties of manganese-doped nanocrystals of ZnS. Phys Rev Lett [Internet]. 1994 Jan 17;72(3):416–9. Available from: <URL>.
• 45. Shamim M, Perveen M, Nazir S, Hussnain M, Mehmood R, Khan MI, et al. DFT study of therapeutic potential of graphitic carbon nitride (g-C3N4) as a new drug delivery system for carboplatin to treat cancer. J Mol Liq [Internet]. 2021 Jun 1;331:115607. Available from: <URL>.
• 46. Noureddine O, Issaoui N, Medimagh M, Al-Dossary O, Marouani H. Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatm- ent of COVID-19: Molecular docking and DFT calculat- ions. J King Saud Univ - Sci [Internet]. 2021 Mar 1;33(2):101334. Available from: <URL>.
• 47. Adekoya OC, Adekoya GJ, Sadiku ER, Hamam Y, Ray SS. Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview. Pharmaceutics [Internet]. 2022 Sep 19;14(9):1972. Available from: <URL>.