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Formation of Complex Ions03:45

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A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
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Secondary amines react with nitrous acid to form N-nitrosamines, as depicted in Figure 1. Nitrous acid, a weak and unstable acid, is formed in situ from an aqueous solution of sodium nitrite and strong acids, such as hydrochloric acid or sulfuric acid, in cold conditions. In the presence of an acid, the nitrous acid gets protonated. The subsequent loss of water results in the formation of the electrophile known as nitrosonium ion.
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Aldehydes and Ketones with HCN: Cyanohydrin Formation Mechanism01:10

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Cyanohydrins are formed when cyanide nucleophiles and carbonyl compounds like aldehydes and ketones react. A strong base, the cyanide ion, catalyzes cyanohydrin formation. The ions are generated from HCN under aqueous conditions. Once the cyanide ions are generated, the first step involves the nucleophilic attack of the cyanide ions on the electrophilic carbonyl carbon. This attack shifts the π electrons from the C=O to the oxygen atom forming the alkoxide ion intermediate. The alkoxide...
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Aldehydes and Ketones with HCN: Cyanohydrin Formation Overview01:32

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Cyanohydrins are compounds that contain –CN and –OH groups on the same carbon atom. They are formed by the nucleophilic addition of the cyanide ions to the carbonyl group. Cyanide ions are highly basic and nucleophilic and can be generated from HCN under aqueous conditions. However, since HCN is a weak acid, the number of cyanide ions generated is very small. Hence, a small amount of base or KCN/NaCN is added to HCN to increase the concentration of the cyanide ions in the reaction...
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One of the common methods to prepare nitriles is the dehydration of amides. This method requires strong dehydrating agents like phosphorous pentoxide or boiling acetic anhydride for converting amides to nitriles. Another reagent namely, thionyl chloride also accomplishes the dehydration of amides, where amide acts as a nucleophile. The first step of the mechanism involves the nucleophilic attack by the amide on the thionyl chloride to form an intermediate. In the next step, the electron pairs...
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A gold cyano complex in nitromethane: MD simulation and X-ray diffraction.

Michael Probst1, Natcha Injan2, Tünde Megyes3

  • 1Institute of Ion Physics and Applied Physics, Innsbruck University, Austria.

Chemical Physics Letters
|December 26, 2014
PubMed
Summary
This summary is machine-generated.

Researchers studied the solvation structure of the dicyanoaurate(I) anion in nitromethane solution using X-ray diffraction and molecular dynamics. They found 13-17 nitromethane molecules solvating the anion, oriented with methyl groups inward.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • The dicyanoaurate(I) anion (Au(CN)2-) is a key species in gold chemistry.
  • Understanding its solvation is crucial for controlling reactions and properties in solution.

Purpose of the Study:

  • To elucidate the solvation structure of Au(CN)2- in nitromethane.
  • To validate a new solute-solvent force field for molecular dynamics simulations.

Main Methods:

  • X-ray diffraction measurements of dilute Au(CN)2- in nitromethane.
  • Molecular dynamics (MD) simulations using a novel force field.
  • Quantum chemical calculations for force field training.

Main Results:

  • Good agreement between experimental and simulated radial distribution functions.
  • Identification of multiple solvation shells around the Au(CN)2- anion.
  • A solvation number of 13-17 nitromethane molecules was determined.

Conclusions:

  • The study successfully characterized the solvation shell of Au(CN)2- in nitromethane.
  • The new force field accurately predicts experimental observations.
  • Nitromethane molecules exhibit a preferential orientation with methyl groups towards the anion.