Synthesis, crystal structures and DFT studies of Co(<scp>ii</scp>) and Zn(<scp>ii</scp>) coordination polymers of terephthalate and 4,4′-trimethylenedipyridyl ligands for removal of dibenzothiophene from a model fuel oil

Tella, Adedibu C.; Owalude, Samson O.; Ameen, Olanrewaju A.; Clayton, Hadley S.; Yusuph, Quadrat; Dembaremba, Tendai O.; Hosten, Eric C.; Ogunlaja, Adeniyi S.

doi:10.1039/d3ce00236e

CrystEngComm

2023

DOI: 10.1039/d3ce00236e

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Synthesis, crystal structures and DFT studies of Co(ii) and Zn(ii) coordination polymers of terephthalate and 4,4′-trimethylenedipyridyl ligands for removal of dibenzothiophene from a model fuel oil

Adedibu C. Tella,

Samson O. Owalude,

Olanrewaju A. Ameen

et al.

Abstract: Two coordination polymers (CPs), [Co(tmdp)4Cl2]n 1 and [Zn(tpa)2(tmdp)2•(H2O)2]n 2 where tmdp is trimethylenedipyridine and tpa is terephthalic acid, were synthesized and characterized using spectroscopy techniques (UV-Vis and FT-IR), single crystal...

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2024

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Cited by 2 publications

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Computational investigation of the interaction mechanisms of low‐density polyethylene (LDPE)/polyurethane and low‐density polyethylene (LDPE)/hexane systems as absorbents for oil spill remediation: A DFT study

Odera,

Ezika,

Adekoya

et al. 2024

Polymer Engineering & Sci

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The escalating frequency of oil spill incidents and industrial wastewater discharges necessitates the development of effective remediation strategies. In this study, we conduct a comprehensive computational investigation using density functional theory (DFT) to elucidate the interaction mechanisms within polyethylene (PE) combined with polyurethane (PU) and hexane. The study focuses on adsorption energies, intermolecular interactions, miscibility, and electronic properties, providing a molecular‐level understanding crucial for designing advanced absorbent materials. The investigation reveals that the low‐density polyethylene/polyurethane (LDPE/PU) system exhibits significantly higher adsorption energies (−12.87 kcal/mol) compared to PE/hexane (−7.66 kcal/mol), indicating a robust binding affinity. This discrepancy underscores the superior performance of PE/PU as an absorbent material. The enthalpy results, with ∆H values of −55.75 kcal/mol for PE/hexane‐n‐hexadecane and −66.11 kcal/mol for PE/PU‐n‐hexadecane complexes at 298.15 K, support exothermic adsorption. The more exothermic ∆H for PE/PU indicates stronger interactions during oil absorption than PE/hexane. Additionally, Gibbs free energy change (∆G) values affirm a more favorable process for PE/PU, exhibiting a lower ∆G (−42.54 kcal/mol) compared to PE/hexane (−34.79 kcal/mol). Non‐covalent interaction (NCI) studies confirm the importance of van der Waals forces in both systems, validating their role in the adsorption process. Miscibility studies indicate limited interactions, with PE/PU showing positive enthalpy of mixing. Electronic study demonstrates PE/PU's higher energy gap of 9.19 eV, correlating with superior performance. This research contributes to the fundamental understanding of oil absorption processes and informs the design and optimization of environmentally sustainable and efficient oil‐absorbing materials for remediation applications.Highlights DFT explores polymeric systems, PE/PU and PE/hexane, for oil absorbent. PE/PU excels with −12.87 kcal/mol adsorption energy, surpassing PE/hexane (−7.66 kcal/mol). NCI validates van der Waals forces in both systems, crucial for effective adsorption. Miscibility studies reveal limited interactions. PE/PU's superior 9.19 eV energy gap signifies enhanced absorbent performance. PE/PU excels as an oil‐absorbent material, underlining its overall superiority.

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Computational investigation of the interaction mechanisms of low‐density polyethylene (LDPE)/polyurethane and low‐density polyethylene (LDPE)/hexane systems as absorbents for oil spill remediation: A DFT study

Odera,

Ezika,

Adekoya

et al. 2024

Polymer Engineering & Sci

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Synthesis and characterization of the Cu(II)-quinoxaline, 3,3-thiodipropionate mixed ligand coordination polymer for the removal of methylene blue from aqueous solution

Adimula,

Elaigwu,

Owalude

et al. 2024

Chemical Engineering Communications

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Synthesis, crystal structures and DFT studies of Co(ii) and Zn(ii) coordination polymers of terephthalate and 4,4′-trimethylenedipyridyl ligands for removal of dibenzothiophene from a model fuel oil

Abstract: Two coordination polymers (CPs), [Co(tmdp)4Cl2]n 1 and [Zn(tpa)2(tmdp)2•(H2O)2]n 2 where tmdp is trimethylenedipyridine and tpa is terephthalic acid, were synthesized and characterized using spectroscopy techniques (UV-Vis and FT-IR), single crystal...

Cited by 2 publications

References 49 publications

Computational investigation of the interaction mechanisms of low‐density polyethylene (LDPE)/polyurethane and low‐density polyethylene (LDPE)/hexane systems as absorbents for oil spill remediation: A DFT study

Computational investigation of the interaction mechanisms of low‐density polyethylene (LDPE)/polyurethane and low‐density polyethylene (LDPE)/hexane systems as absorbents for oil spill remediation: A DFT study

Synthesis and characterization of the Cu(II)-quinoxaline, 3,3-thiodipropionate mixed ligand coordination polymer for the removal of methylene blue from aqueous solution

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