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

Author(s)

de Aguiar Filho, Silvio Quintino ^[1] ; Ferreira Costa, Adao Marcos ^{[1, 2]} ; Dos Santos Pereira, Anna Karla ^[3] ; Cavallini, Grasiele Soares ^[1] ; Pereira, Douglas Henrique ^[1]

Affiliation

^[1] Fed Univ Tocantins, Chem Collegiate, Campus Gurupi Badejos, POB 66, BR-77402970 Gurupi, Tocantins - Brazil

^[2] Fed Inst Tocantins, Campus Dianopolis Rodovia TO 040 Km 349, Lote 01, BR-77300000 Dianopolis, Tocantins - Brazil

^[3] Univ Estadual Campinas, Inst Chem, UNICAMP, POB 6154, BR-13083970 Campinas, SP - Brazil

• Document type: Journal article
• Source: Journal of Molecular Modeling; v. 27, n. 9 SEP 2021.
• Web of Science Citations: 2

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 (nu(P = O), delta(P-O-H), delta(C-N-H)) or in the bands of CE and DEAEC (nu(C-O), nu(C-H), nu(N-H)). The binding energies showed that the GLY interacts more effectively with CE than DEAEC. The Delta H prove that all processes are exothermic and the CE-GLY(1) interaction showed value of Delta G < 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. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 17/11485-6 - Computational and theoretical developments based on ab initio methods and the Density Functional Theory
• Grantee: Rogério Custodio
• Support Opportunities: Regular Research Grants