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Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study
Carbohydrate Polymers ( IF 11.2 ) Pub Date : 2018-06-15 , DOI: 10.1016/j.carbpol.2018.06.052
Marcia P.M. Costa , Letícia M. Prates , Leonardo Baptista , Maurício T.M. Cruz , Ivana L.M. Ferreira

The formation of a polyelectrolyte complex through dimers of alginate and chitosan in the presence of sodium cations (SA/CS), and its interaction with the glyphosate herbicide, has been investigated at the DFT level (B3LYP/6‒311+G(d,p)). The lowest energy structure for SA/CS presents one Na+ cation coordinated to both dimers and formation of two H-bonds involving COO– and NH3+. The coordination energy of Na+ contributes with about 40% of the total complex stabilization energy. LMOEDA method indicates important contribution of covalent nature to stabilization of SA/CS. This result is corroborated by NBO analysis which shows high contribution of lp(O)→σ*(N

H) overlapping, with average energy of 30 kcal mol−1 for the formed H-bonds. Two water molecules neighboring the complex increases its stability and promotes an octahedral coordination arrangement around Na+. The glyphosate interacts with SA/CS coordinating to Na+ and bonding to the chitosan dimer by H–bond, in agreement to performed fluorescence microscopy measurements.


中文翻译:

海藻酸钠和壳聚糖二聚体之间的聚电解质复合物与单个草甘膦分子的相互作用:DFT和NBO研究

在DFT浓度下(B3LYP / 6‒311 + G(d, p))。SA / CS的最低能级结构表现为一个Na +阳离子与二聚体协同作用,并形成两个涉及COO-和NH 3 +的H键。Na +的配位能占复合物总稳定能的约40%。LMOEDA方法表明共价性质对SA / CS的稳定化有重要贡献。NBO分析证实了这一结果,该分析表明lp(O)→σ *(N

H)重叠,形成的H键的平均能量为30 kcal mol -1。与该复合物相邻的两个水分子增加了其稳定性,并促进了Na +周围的八面体配位。草甘膦与SA / CS相互作用,配位为Na +并通过H键与壳聚糖二聚体键合,以进行荧光显微镜测量。
更新日期:2018-06-15
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