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Interaction of Cun, Agn and Aun (n = 1–4) nanoparticles with ChCl:Urea deep eutectic solvent
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2021-02-27 , DOI: 10.1016/j.jmgm.2021.107866
Hamid Reza Ghenaatian 1 , Mehdi Shakourian-Fard 2 , Ganesh Kamath 3
Affiliation  

In this study, the interaction of noble metal nanoparticles (Mn, M = Cu, Ag, and Au; n = 1–4) with ChCl:Urea deep eutectic solvent was investigated using density functional theory (DFT) method. We find that ChCl:Urea mostly interact with the Mn nanoparticles through [Cl]- anion ([Cl]-…Mn) and nonconventional H-bonds of C–H⋯Mn and N–H⋯Mn. NBO, QTAIM, NCI and EDA analyses show that [Cl]-…Mn interactions are stronger than the nonconventional H-bonds interactions. Our results indicate that the nature of [Cl]-…Mn interactions is electrostatic, while the nonconventional H-bonds of C–H⋯Mn and N–H⋯Mn are van der Waals in nature. The negative values of enthalpy (ΔH) and free energy (ΔG) for the ChCl:Urea…Mn complexes reveal that the formation of ChCl:Urea…Mn complexes is exothermic and proceeds spontaneously. The calculation of binding energy (ΔEb) of Mn nanoparticles with ChCl:Urea shows that the strength of interaction of Aun nanoparticles with ChCl:Urea is more favorable than Cun and Agn, following the order ChCl:Urea…Aun > ChCl:Urea…Cun > ChCl:Urea…Agn. Furthermore, the ΔEb, ΔH and ΔG values enhance with increasing nanoparticle size from n = 1 to n = 4, ChCl:Urea…M4> ChCl:Urea…M3> ChCl:Urea…M2> ChCl:Urea…M1 (M = Cu, Ag, and Au).



中文翻译:

Cu n,Ag n和Au n(n = 1-4)纳米粒子与ChCl:尿素深共熔溶剂的相互作用

在这项研究中,使用密度泛函理论(DFT)方法研究了贵金属纳米粒子(M n,M = Cu,Ag和Au; n = 1-4)与ChCl:尿素深共晶溶剂的相互作用。我们发现ChCl:Urea主要通过[Cl] -阴离子([Cl] - …M n)和C–H⋯M n和N–H⋯M n的非常规H键与M n纳米粒子相互作用。NBO,QTAIM,NCI和EDA分析表明,[Cl] - …M n相互作用要强于非常规H键相互作用。我们的结果表明[Cl] - …M n的性质相互作用是静电的,而C–H⋯M n和N–H⋯M n的非常规H键本质上是范德华力。焓(ΔH)和自由能(ΔG)的三氯甲烷的负值:脲...,M Ñ络合物揭示三氯甲烷的形成:脲...,M Ñ络合物是放热的并且进行自发。的结合能(ΔE计算b M的)ñ尿素显示,Au中的相互作用的强度:纳米颗粒用CHCl Ñ纳米颗粒用CHCl:尿素是比铜更有利Ñ和Ag Ñ,以下顺序三氯甲烷:脲...金Ñ  > ChCl:尿素…Cu n  > ChCl:尿素…银n。此外,ΔE b尿素...,M:,ΔH和ΔG值与从N = 1到n = 4,CHCL纳米颗粒尺寸增加提高4 >三氯甲烷:脲...,M 3 >氯仿:脲...,M 2 >三氯甲烷:脲...,M 1(M =铜,银和金)。

更新日期:2021-03-04
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