Experimental and DFT calculation study of interaction between silver nanoparticle and 1-butyl-3-methyl imidazolium tetrafluoroborate ionic liquid

Abstract

The mechanism of stabilization of silver nanoparticles (Ag NPs) by 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid (IL) is elucidated from experimental spectroscopic investigations and density functional theory (DFT) calculations. FTIR spectrum of the synthesized IL stabilized silver nanoparticles reveals small red shift in B-F stretching frequency while C-H stretching remains unshifted. There is no shift in NMR peaks of IL before and after the synthesis of IL stabilized Ag NPs. This suggests that Ag NPs are surrounded by anions of ILs. The optimized structure obtained from density functional theory (DFT) calculations also shows the anionic part of the IL surrounding the Ag nanocluster. This is supported by the IR frequency data calculated using DFT. The calculated binding energy and interaction energy obtained between cluster and IL is considerably attractive. Density of State (DOS) calculation shows that the HOMO-LUMO gap of the Ag cluster-IL composite is significantly lesser than that of the IL alone.

Computational Modeling of the Interaction of Silver Clusters with Carbohydrates

“…One-, three-, and five-silver-atom clusters were selected to interact with each of the four carbohydrate molecules considered in this study (glucose, ribose, erythrose, and glyceraldehyde). All of the structures including the silver clusters, monosaccharides (MS), and complexes (Ag_MS) formed between them were optimized and their vibrational frequencies obtained. , …”

“…All of the structures including the silver clusters, monosaccharides (MS), and complexes (Ag_MS) formed between them were optimized and their vibrational frequencies obtained. 4,34 Calculations were performed using a polarizable continuum model (PCM) of water including in the solvation model density (SMD) approach implemented in Gaussian 09W software. 35 The Becke′s three-parameter functional and the Lee−Yang−Parr hybrid functional B3LYP level of calculation was employed.…”

Imidazolium-Based Ionic Liquid-Assisted Silver Nanoparticles and Their Antibacterial Activity: Experimental and Density Functional Theory Studies

“…Limited experimental and theoretical studies have taken up the property enhancement of IL-stabilized Ag NPs for antimicrobial solicitation . New approaches for the discovery of antibacterial drugs are paramount to our efforts in the continuing fight against multidrug-resistant bacteria.…”

“…20−22 Limited experimental and theoretical studies have taken up the property enhancement of IL-stabilized Ag NPs for antimicrobial solicitation. 23 New approaches for the discovery of antibacterial drugs are paramount to our efforts in the continuing fight against multidrug-resistant bacteria. Earlier, we reported the cation effects of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF 4 ]) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF 4 ]) on the synthesis of stable and biologically active Ag NPs (132 and 360 nm).…”

How Ionic Structure Governs Bulk Properties: Charge Lever Moments of Alicyclic Ionic Liquids utilized in Lithium Metal Batteries

“…Structures of molten salts and related ions have attracted considerable attention using scattering, [32][33][34][35][36][37][38] and computational methods such as classical [39][40][41][42][43] or quantum molecular dynamics simulations, [44][45][46][47][48][49] volume-based algorithms [50][51][52][53] and first-principal calculations. [54][55][56][57][58][59][60][61] The "quantitative structure-property relationship" (QSPR) studies connect the physical or chemical properties to the molecular or ionic structures. Different research groups have developed various QSPR models to estimate ionic liquids' properties and behavior.…”