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Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process

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Abstract

Glyphosate is an herbicide widely used in agricultural activities causing contamination of soils and bodies of water and damage to the biodiversity of ecosystems. In this context, the present study aimed to theoretically study the adsorption potential of the biopolymer cellulose (CE) and its diethylaminoethyl cellulose derivative (DEAEC) with the herbicide glyphosate (GLY). Theoretical calculations were performed using the density functional theory. Molecular electrostatic potential and frontier molecular orbital analyses were performed, which allowed identifying the possible sites of interaction of biopolymers that were in the functional groups –OH and O− of cellulose and in the groups –O− and –NH+(CH2CH3)2 of the DEAEC. Reactivity indices chemical softness and hardness showed that both adsorbents could interact with adsorbate. Simulated IR indicated that the interactions could be evinced in experimental measurements by changes in the bands of glyphosate (ν(P = O), δ(P-O–H), δ(C-N–H)) or in the bands of CE and DEAEC (ν(C–O), ν(C–H), ν(N–H)). The binding energies showed that the GLY interacts more effectively with CE than DEAEC. The ΔH prove that all processes are exothermic and the CE-GLY1 interaction showed value of ΔG < 0. The topological results showed a greater number of interactions with electrostatic nature. The results found in the study show that the theoretical data provides useful information to support the use of biopolymers as matrices for glyphosate adsorption or other contaminants.

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Funding

The authors acknowledge funding from CAPES (Coordination of Improvement of Higher Education Personnel, Brazil, Funding Code 001 CAPES) and the PROPESQ/Federal University of Tocantins (Edital para tradução de artigos científicos da Universidade Federal do Tocantins, PROPESQ/UFT). The Center for Computational Engineering and Sciences (financial support from FAPESP Fundação de Amparo à Pesquisa, Grant 2013/08293–7 and Grant 2017/11485–6) and the National Center for High Performance Processing (Centro Nacional de Processamento de Alto Desempenho – CENAPAD) in São Paulo for computational resources.

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Authors and Affiliations

  1. Chemistry Collegiate, Federal University of Tocantins, Campus Gurupi - Badejós, P.O. Box 66, Gurupi, Tocantins, 77 402-970, Brazil

    Sílvio Quintino de Aguiar Filho, Adão Marcos Ferreira Costa, Grasiele Soares Cavallini & Douglas Henrique Pereira

  2. Federal Institute of Tocantins, Campus Dianópolis - Rodovia TO - 040 - Km 349, Lote 01 - Loteamento Rio Palmeiras, Dianópolis, Tocantins, 77300-000, Brazil

    Adão Marcos Ferreira Costa

  3. Institute of Chemistry, University of Campinas – UNICAMP, P.O. Box 6154, Campinas, São Paulo, 13083-970, Brazil

    Anna Karla dos Santos Pereira

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  1. Sílvio Quintino de Aguiar Filho
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  3. Anna Karla dos Santos Pereira
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Contributions

Sílvio Quintino de Aguiar Filho: Conceptualization, Methodology, Validation, Formal analysis. Adão Marcos Ferreira Costa: Visualization, Software, Formal analysis. Anna Karla dos Santos Pereira: Writing — review and editing, Visualization, Software. Grasiele Soares Cavallini: Writing — original draft, Writing — review and editing, Conceptualization, Methodology. Douglas Henrique Pereira: Writing — original draft, Writing — review and editing, Conceptualization, Methodology, Formal analysis.

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de Aguiar Filho, S.Q., Costa, A.M.F., dos Santos Pereira, A.K. et al. Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process. J Mol Model 27, 272 (2021). https://doi.org/10.1007/s00894-021-04894-y

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