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Related Concept Videos

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
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Fibrous joints are a type of joint where the bones are connected by fibrous connective tissue. These joints provide stability and minimal to no movement between the articulating bones. There are three types of fibrous joints.
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Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
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Correlating geminal 2JSi-O-Si couplings to structure in framework silicates.

D J Srivastava1, P Florian, J H Baltisberger

  • 1Department of Chemistry and Biochemistry, 100 West 18th Avenue, Columbus, OH, USA. grandinetti.1@osu.edu.

Physical Chemistry Chemical Physics : PCCP
|December 12, 2017
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Summary

This study reveals how local structure influences silicon-29 (29Si) geminal J coupling. The findings establish a method to link 29Si NMR data to structural parameters in materials like zeolites.

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Area of Science:

  • Solid-state chemistry
  • Computational materials science
  • Nuclear Magnetic Resonance (NMR) spectroscopy

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for characterizing materials.
  • Silicon-29 (29Si) NMR chemical shifts and J couplings provide insights into local atomic environments.
  • Understanding the relationship between NMR parameters and local structure is key for materials design.

Purpose of the Study:

  • To investigate the dependence of 29Si geminal J coupling (2JSi-O-Si) on local structural parameters.
  • To develop a predictive model relating 2JSi-O-Si and 29Si isotropic chemical shifts to structural features.
  • To apply this model to analyze experimental 29Si NMR data from siliceous zeolites.

Main Methods:

  • First-principles Density Functional Theory (DFT) calculations were employed.
  • Systematic variation of inter-tetrahedral linkage geometry was performed.
  • Analysis focused on the correlation between 2JSi-O-Si, chemical shifts, and geometric parameters (Si-O-Si angle, mean Si-O-Si angle).

Main Results:

  • 2JSi-O-Si shows a primary dependence on the direct Si-O-Si linkage angle.
  • A secondary dependence of 2JSi-O-Si on the mean Si-O-Si angle of the coupled nuclei was identified.
  • An analytical expression was derived to model these relationships.
  • The approach successfully related 29Si NMR parameters to structural angles using Sigma-2 zeolite data.

Conclusions:

  • Local structure significantly dictates 29Si geminal J coupling.
  • The developed analytical model provides a quantitative link between NMR observables and structural geometry.
  • This method enhances the interpretation of 29Si NMR spectra for materials like zeolites.