Surface Catalytic Coupling Reaction of p-Mercaptoaniline Linking to Silver Nanostructures Responsible for Abnormal SERS Enhancement: A DFT Study

2009 ◽  
Vol 113 (42) ◽  
pp. 18212-18222 ◽  
Author(s):  
De-Yin Wu ◽  
Xiu-Min Liu ◽  
Yi-Fan Huang ◽  
Bin Ren ◽  
Xin Xu ◽  
...  
Keyword(s):  
Coupling Reaction ◽  
Dft Study ◽  
Silver Nanostructures ◽  
Sers Enhancement

scholarly journals A DFT Study on FeI/FeII/FeIII Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes

Molecules ◽  
2020 ◽  
Vol 25 (16) ◽  
pp. 3612 ◽  
Author(s):  
Akhilesh Sharma ◽  
Masaharu Nakamura
Keyword(s):  
Density Functional ◽  
Molecular Mechanic ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Dft Study ◽  
Reaction Pathways ◽  
Hydrogen Elimination ◽  
Cross Coupling Reaction ◽  
The Cross ◽  
A Chain

To explore plausible reaction pathways of the cross-coupling reaction between a haloalkane and an aryl metal reagent catalyzed by an iron–phosphine complex, we examine the reaction of FeBrPh(SciOPP) 1 and bromocycloheptane employing density functional theory (DFT) calculations. Besides the cross-coupling, we also examined the competitive pathways of β-hydrogen elimination to give the corresponding alkene byproduct. The DFT study on the reaction pathways explains the cross-coupling selectivity over the elimination in terms of FeI/FeII/FeIII mechanism which involves the generation of alkyl radical intermediates and their propagation in a chain reaction manner. The present study gives insight into the detailed molecular mechanic of the cross-coupling reaction and revises the FeII/FeII mechanisms previously proposed by us and others.

A DFT Study on the Mechanism of the Coupling Reaction between Chloromethyloxirane and Carbon Dioxide Catalyzed by Re(CO)5Br

2010 ◽  
Vol 29 (9) ◽  
pp. 2069-2079 ◽  
Author(s):  
Cai-Hong Guo ◽  
Jiang-Yu Song ◽  
Jian-Feng Jia ◽  
Xian-Ming Zhang ◽  
Hai-Shun Wu
Keyword(s):  
Carbon Dioxide ◽  
Coupling Reaction ◽  
Dft Study

scholarly journals Controlled graphene oxide assembly on silver nanocube monolayers for SERS detection: dependence on nanocube packing procedure

2016 ◽  
Vol 7 ◽  
pp. 9-21 ◽  
Author(s):  
Martina Banchelli ◽  
Bruno Tiribilli ◽  
Roberto Pini ◽  
Luigi Dei ◽  
Paolo Matteini ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Substrate Surface ◽  
Surface Enhanced Raman Spectroscopy ◽  
Silver Nanostructures ◽  
Langmuir Blodgett ◽  
Sers Enhancement ◽  
Surface Areas ◽  
Silver Nanocubes ◽  
Surface Enhanced Raman ◽  
Langmuir Blodgett Films

Hybrid graphene oxide/silver nanocubes (GO/AgNCs) arrays for surface-enhanced Raman spectroscopy (SERS) applications were prepared by means of two procedures differing for the method used in the assembly of the silver nanocubes onto the surface: Langmuir–Blodgett (LB) transfer and direct sequential physisorption of silver nanocubes (AgNCs). Adsorption of graphene oxide (GO) flakes on the AgNC assemblies obtained with both procedures was monitored by quartz crystal microbalance (QCM) technique as a function of GO bulk concentration. The experiment provided values of the adsorbed GO mass on the AgNC array and the GO saturation limit as well as the thickness and the viscoelastic properties of the GO film. Atomic force microscopy (AFM) measurements of the resulting samples revealed that a similar surface coverage was achieved with both procedures but with a different distribution of silver nanoparticles. In the GO covered LB film, the AgNC distribution is characterized by densely packed regions alternating with empty surface areas. On the other hand, AgNCs are more homogeneously dispersed over the entire sensor surface when the nanocubes spontaneously adsorb from solution. In this case, the assembly results in less-packed silver nanostructures with higher inter-cube distance. For the two assembled substrates, AFM of silver nanocubes layers fully covered with GO revealed the presence of a homogeneous, flexible and smooth GO sheet folding over the silver nanocubes and extending onto the bare surface. Preliminary SERS experiments on adenine showed a higher SERS enhancement factor for GO on Langmuir–Blodgett films of AgNCs with respect to bare AgNC systems. Conversely, poor SERS enhancement for adenine resulted for GO-covered AgNCs obtained by spontaneous adsorption. This indicated that the assembly and packing of AgNCs obtained in this way, although more homogeneous over the substrate surface, is not as effective for SERS analysis.

Mechanism of Ullmann Coupling Reaction of Chloroarene on Au/Pd Alloy Nanocluster: A DFT Study

2016 ◽  
Vol 35 (9) ◽  
pp. 1192-1201 ◽  
Author(s):  
Jittima Meeprasert ◽  
Supawadee Namuangruk ◽  
Bundet Boekfa ◽  
Raghu Nath Dhital ◽  
Hidehiro Sakurai ◽  
...  
Keyword(s):  
Coupling Reaction ◽  
Dft Study ◽  
Pd Alloy ◽  
Ullmann Coupling

Mechanistic insight into the selective cyclization of arylnitrones to indolines via Rh(iii) catalyst: a theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23265-23271 ◽  
Author(s):  
Tao Liu ◽  
Xiao-Wen Zheng ◽  
Ling-Li Han ◽  
Ya-Ping Li ◽  
Shu-Min Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Dft Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

A density functional theory (DFT) study was performed to understand detailed mechanisms for the Rh(iii)-catalyzed coupling reaction of phenylnitrone with diphenylacetylene in different reaction conditions.

DFT study of self-coupling reaction of CF2(ads) coadsorbed on Cu(111) surface for forming CF2=CF2(g)

2011 ◽  
Vol 605 (1-2) ◽  
pp. 131-137 ◽  
Author(s):  
Jyh Shing Lin ◽  
Shao-Yu Lu ◽  
Wen-Chi Chou
Keyword(s):  
Coupling Reaction ◽  
Dft Study

Biosynthetically grown dendritic silver nanostructures for visible Surface Enhanced Resonance Raman Spectroscopy (v-SERRS)

2020 ◽  
Vol 44 (37) ◽  
pp. 16163-16173
Author(s):  
Subhavna Juneja ◽  
Jaydeep Bhattacharya
Keyword(s):  
Raman Spectroscopy ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Simple Approach ◽  
Silver Nanostructures ◽  
Visible Wavelength ◽  
Sers Enhancement ◽  
Surface Enhanced ◽  
Analyte Detection

A simple approach to achieve high SERS enhancement for bio-analyte detection at visible wavelength through a resonance Raman (RR) effect has been proposed in this study.

Sign in / Sign up

Export Citation Format

Share Document