Theoretical examination of solvent and R group dependence in gold thiolate nanoparticle synthesis
Literature Information
Suzanne M. Neidhart, Brian M. Barngrover, Christine M. Aikens
The growth of gold thiolate nanoparticles can be affected by the solvent and the R group on the ligand. In this work, the difference between methanol and benzene solvents as well as the effect of alkyl (methyl) and aromatic (phenyl) thiols on the reaction energies and barrier heights is investigated theoretically. Density functional theory (DFT) calculations using the BP86 functional and a triple ΞΆ polarized basis set show that the overall reaction favors methylthiol over phenylthiol with reaction energies of β0.54 and β0.39 eV in methanol, respectively. At the same level of theory, the methanol solvent is favored over the benzene solvent for reactions forming ions; in benzene, the overall reaction energies for methylthiol and phenylthiol reacting with AuCl4β to form Au(HSR)2+ are 0.37 eV and 0.44 eV, respectively. Methylthiol in methanol also has the lowest barrier heights at about 0.3 eV, whereas phenylthiol has barrier heights around 0.4 eV. Barrier heights in benzene are significantly larger than those in methanol.
Related Literature
A novel azulene synthesis from the Ramirez ylide involving two different modes of its reaction with activated alkynes
Lee J. Higham, P. Gabriel Kelly, David M. Corr, Helge Müller-Bunz, Brian J. Walker, Declan G. Gilheany
DOI: 10.1039/B316759C
Novel cofacial oxidative coupling reaction of phosphinine in the presence of Cu(i) and ClO4−
Takahiko Kojima, Yoshitaka Ishioka, Yoshihisa Matsuda
DOI: 10.1039/B308892H
Terminally functionalized polyisobutylene oligomers as soluble supports in catalysis
David E. Bergbreiter, Jun Li
DOI: 10.1039/B312368E
Mixed halo/hydroxy carborane anions: thermally stable platforms for hydronium ion isolation
Daniel J. Stasko, Kevin J. Perzynski, Mark A. Wasil
DOI: 10.1039/B314475E
NMR and computational studies of the chemical reduction of [2.2]paracyclophane: formation of dianionic p-xylenyl oligomers
Ilya D. Gridnev, Fabio Pichierri
DOI: 10.1039/B311885A
Facile synthesis of a chiral polymeric helix; folding by intramolecular hydrogen bonding
Judith J. van Gorp, Jef A. J. M. Vekemans, E. W. Meijer
DOI: 10.1039/B312407J
Novel imprinted soluble microgels with hydrolytic catalytic activity
Stacey C. Maddock, Pamela Pasetto, Marina Resmini
DOI: 10.1039/B312631E
Self-indicating amine scavenger resins
Jin Ku Cho, Peter D. White, Wolfgang Klute, Tony W. Dean, Mark Bradley
DOI: 10.1039/B315426B
Cooperative C–F⋯Si interaction in optically active helical polysilanes
Sun-Young Kim, Giseop Kwak, Yusuke Kawakami
DOI: 10.1039/B314723A
The synthesis of a di-N-heterocyclic carbene-amido complex of palladium(ii)
Richard E. Douthwaite, Jennifer Houghton, Benson M. Kariuki
DOI: 10.1039/B314814A
You might also like
How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?
Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...
What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?
Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...
Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?
Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...
Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?
Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...
Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?
Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...
Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?
(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...
How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?
(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...
What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?
Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...
What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?
6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...
Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?
3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![4-(4-{4-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine 4-methylbenzenesulfonate (1:1) structure 4-(4-{4-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine 4-methylbenzenesulfonate (1:1) structure](https://static.chemtradehub.com/structs/108/1082949-68-5-00b6.webp)

![4-chloro-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide structure 4-chloro-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridyl]-3-(trifluoromethyl)benzenesulfonamide structure](https://static.chemtradehub.com/structs/110/1100318-47-5-127d.webp)
![4,4'-[2,5-Biphenyldiylbis(oxy)]dianiline structure 4,4'-[2,5-Biphenyldiylbis(oxy)]dianiline structure](https://static.chemtradehub.com/structs/941/94148-67-1-24c6.webp)
