Research Update: Density functional theory investigation of the interactions
          of silver nanoclusters with guanine

Dale, B.; Senanayake, Ravithree D.; Aikens, Christine M.

doi:10.1063/1.4977795

Cited by 18 publications

(13 citation statements)

References 61 publications

(97 reference statements)

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“…Dicationic Ag n 2+ clusters transform from linear to three-dimensional geometry, starting from n = 4. The established results are in agreement with previously reported studies on isolated silver NCs, both theoretical and experimental [ 57 , 58 , 59 ].…”

Section: Resultssupporting

confidence: 93%

Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection

Buglak

Kononov

2022

IJMS

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Tyrosine (Tyr) is involved in the synthesis of neurotransmitters, catecholamines, thyroid hormones, etc. Multiple pathologies are associated with impaired Tyr metabolism. Silver nanoclusters (Ag NCs) can be applied for colorimetric, fluorescent, and surface-enhanced Raman spectroscopy (SERS) detection of Tyr. However, one should understand the theoretical basics of interactions between Tyr and Ag NCs. Thereby, we calculated the binding energy (Eb) between Tyr and Agnq (n = 1–8; q = 0–2) NCs using the density functional theory (DFT) to find the most stable complexes. Since Ag NCs are synthesized on Tyr in an aqueous solution at pH 12.5, we studied Tyr−1, semiquinone (SemiQ−1), and Tyr−2. Ag32+ and Ag5+ had the highest Eb. The absorption spectrum of Tyr−2 significantly red-shifts with the attachment of Ag32+, which is prospective for colorimetric Tyr detection. Ag32+ interacts with all functional groups of SemiQ−1 (phenolate, amino group, and carboxylate), which makes detection of Tyr possible due to band emergence at 1324 cm−1 in the vibrational spectrum. The ground state charge transfer between Ag and carboxylate determines the band emergence at 1661 cm−1 in the Raman spectrum of the SemiQ−1–Ag32+ complex. Thus, the prospects of Tyr detection using silver nanoclusters were demonstrated.

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Section: Resultssupporting

confidence: 93%

Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection

Buglak

Kononov

2022

IJMS

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“…A number of theoretical calculations were performed to help with understanding of structure for small Ag clusters bound to DNA . Theoretical studies of the binding of silver clusters to the DNA bases were performed using DFT . Gwinn and co‐workers investigated binding of neutral planar Ag n clusters ( n = 1–6) with adenine, cytosine, guanine, and thymine.…”

Section: Dna‐protected Gold and Silver Npsmentioning

confidence: 99%

“…TDDFT calculations show that different base‐cluster isomers may have very different absorption spectra. In 2017, Aikens and co‐workers studied geometries and binding motifs of bare and guanine‐complexed silver clusters Ag n z ( n = 2–6; z = 0–2). These results showed that neutral systems remain planar in this size range, whereas for cationic and dicationic systems 3D structures were obtained as the clusters became larger.…”

Section: Dna‐protected Gold and Silver Npsmentioning

confidence: 99%

Chiral Noble Metal Nanoparticles and Nanostructures

Karimova

Aikens

2019

Part & Part Syst Charact

Self Cite

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The origins of chirality and chiroptical properties in ligand‐protected gold and silver nanoparticles (NPs) are considered herein. Current conceptual models including the chiral core model, dissymmetric field model, and chiral footprint model are described as mechanisms that contribute to the understanding of chirality in these systems. Then, recent studies on thiolate‐stabilized gold NPs, phosphine‐stabilized gold NPs, multi‐ligand‐stabilized silver NPs, and DNA‐stabilized silver NPs are discussed. Insights into the origin of chiroptical properties including reasons for large Cotton effects in circular dichroism spectra are considered using both experimental and theoretical data available. Theoretical calculations using density functional theory (DFT) and time‐dependent DFT methods are found to be extremely useful for providing insights into the origin of chirality. The origin of chirality in ligand‐protected gold and silver NPs can be considered to be a complex phenomenon, arising from a combination of the three conceptual models.

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“…Previously, Ag 4 and other small silver clusters and their interactions with guanine molecule were investigated by Dale, Senanayake, and Aikens. 71 As shown in Fig. 1, in the first two of our configurations, the nitrogen molecules were stacked on top of the Ag 4 cluster, with the N⌘N bond lying in parallel with the long axis of Ag 4 (labelled as "stacked-long") or the short axis (labelled as "stacked-short").…”

Section: Grid-based Rt-tddft Energy Densitymentioning

confidence: 99%

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

Yang¹,

Pei²,

Deng³

et al. 2020

Preprint

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In this work, we report a scheme to evaluate and analysis of energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag4–N2 complexes as examples, it is shown that the energy of each molecular fragment (such as Ag4 and N2) can be readily computed by partitioning Kohn-Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for theenergy flow between the Ag4 cluster and a nearby N2 molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are discussed.

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Research Update: Density functional theory investigation of the interactions of silver nanoclusters with guanine

Cited by 18 publications

References 61 publications

Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection

Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection

Chiral Noble Metal Nanoparticles and Nanostructures

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

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