NMR spectroscopy, ligand's influence

In summary, the conversation discusses the effects of ligands on metal NMR shifts in different complexes containing Pd metal, specifically looking at the influence of cis and trans geometry and different ligands (2 amine ligands and chlorides). The results show that in DMF, the chemical shifts are more shielded in trans-compounds for cyclic amines, but the opposite is true for complexes with NH3, MeNH2, or Adamantylamine ligands. The difference between cis and trans is greatest for adamantylamine compounds. The reason for this difference is unclear and further investigation is needed. The conversation ends with a request for clarification on the type of complex and the electronic configuration/charge.
  • #1
KarolinaPL
11
0
Hi,

i have been wondering about the influence of the ligands on metal NMR shifts, for complexes with metal like Pd, the ligands are 2 amine ligands, and they have also two chlorides in structure, cis or trans geometry. In DMF, when comparing the difference between the chemical shifts of the same complexes (the same ligands) but with different geometry, for cyclic amines like cyclopropyl-cyclohexyl, is small, and trans-compounds signal are more shielded. The opposite situation is for ths type of coplex with NH3, MeNH2 or Adamantylamine ligands, trans more deshielded than cis, and the difference between cis and trans is biggest for adamantylamine compounds, while for rest is veeery small. What can be the reason?
Greetings.
 
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  • #2
What is a ths type of complex? What electronic configuration/ charge you are talking about (d8)?
 

1. What is NMR spectroscopy and how is it used in scientific research?

NMR spectroscopy, or nuclear magnetic resonance spectroscopy, is a technique used to study the physical and chemical properties of molecules by analyzing the behavior of their atomic nuclei in a magnetic field. It is commonly used in chemistry, biochemistry, and other fields of science to identify and determine the structure of molecules, as well as to study their dynamic behavior and interactions with other molecules.

2. How does NMR spectroscopy reveal the influence of ligands on molecules?

Ligands are molecules or ions that bind to a central atom or molecule, forming a complex. NMR spectroscopy can reveal the influence of ligands by detecting changes in the behavior of the atomic nuclei in the complex compared to the free molecules. This can provide information on the strength and nature of the ligand-molecule interactions, as well as the structure and dynamics of the complex.

3. What are the advantages of using NMR spectroscopy to study ligand-molecule interactions?

NMR spectroscopy has several advantages when it comes to studying ligand-molecule interactions. It is a non-destructive technique, meaning the sample can be recovered and used for further analysis. It also provides detailed information about the structure, dynamics, and interactions of the complex, allowing for a better understanding of its properties and behavior in different environments.

4. Are there any limitations to using NMR spectroscopy to study ligand-molecule interactions?

While NMR spectroscopy is a powerful tool for studying ligand-molecule interactions, it does have some limitations. It requires a high-quality sample, which can be challenging to obtain for some molecules. It also has a limited sensitivity, meaning that low concentrations of molecules may not produce a detectable signal. Additionally, the technique can only provide information on the interactions between the ligand and the specific atomic nuclei being studied.

5. How is NMR spectroscopy used in drug discovery and development?

NMR spectroscopy plays a critical role in drug discovery and development by helping researchers identify and characterize potential drug candidates. It can be used to determine the structure of target proteins and their interactions with ligands, providing valuable insights into the mechanism of action of a drug. NMR spectroscopy is also used to assess the purity and stability of drug compounds, ensuring their safety and efficacy before they are brought to market.

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