DOI: https://doi.org/10.14710/jksa.28.10.536-545

Computational Design and Evaluation of Formaldehyde-Free Modified Tannins for Enhanced Copper Ion Removal

1Chemistry Department, Faculty of Science and Mathematics, Satya Wacana Christian University, Salatiga, Central Java, Indonesia

2Chemistry Department, Faculty of Science and Mathematics, Diponegoro University, Semarang, Central Java, Indonesia

Received: 4 Sep 2025; Revised: 20 Nov 2025; Accepted: 28 Nov 2025; Published: 31 Dec 2025.
Open Access Copyright 2025 Jurnal Kimia Sains dan Aplikasi under http://creativecommons.org/licenses/by-sa/4.0.

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Abstract
Pollution from heavy metal ions, such as copper (Cu2+), in textile wastewater poses a significant environmental challenge. Modified condensed tannins (TyD) show promise as coagulants for heavy metal removal, but current formaldehyde-based modification methods are concerning due to formaldehyde’s carcinogenic nature. This in silico study aimed to optimize TyD design by replacing formaldehyde with safer alternatives: acetone (TyDA), ethyl methyl ketone (TyDE), and benzaldehyde (TyDB), and evaluating their interaction stability with Cu2+ ions. Using Density Functional Theory (DFT) with a B3LYP-D3/6-31G(d,p) basis set, this study performed calculations for interaction energy (Ei) and complex activity (HOMO-LUMO, affinity, electronegativity, energy gap). The results indicated that the TyDB-1 design exhibited the most optimal interaction energy with Cu2+ ions, showing an Ei value of −943.39 kJ.mol−1 for TyD…Cu2+ and −1,271.86 kJ.mol−1 for TyD…Cu2+…TyD interactions. In the single TyD…The Cu2+ complex, TyDB-1, demonstrated superior stability, stronger binding, and better Cu2+ attraction compared to the formaldehyde-modified TyDF, despite a higher energy gap (1.354 eV vs. 1.090 eV). A higher HOMO-LUMO energy gap indicates reduced electronic reactivity and enhanced complex stability, signifying that TyDB-1 forms a more stable coordination with Cu2+ ions. However, in the presence of an additional TyD molecule (TyD…Cu2+…TyD), TyDB-1, while showing strong bonds and good attraction, was found to be more reactive than TyDF. Overall, TyDB-1 represents a promising, safer alternative for Cu2+ coagulation, highlighting the utility of computational chemistry in designing high-performance coagulants.
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Keywords: Modified tannin; Cu²⁺ coagulation; in silico; DFT; Coagulation optimization; Formaldehyde-free
Funding: Satya Wacana Christian University under contract 103/RIK-RPM/09/2024

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Section: Research Articles
Language : EN
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