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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse.
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other axis.

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Updated: Jul 9, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Visualising crystal packing interactions in solid-state NMR: Concepts and applications.

Miri Zilka1, Simone Sturniolo2, Steven P Brown1

  • 1Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.

The Journal of Chemical Physics
|October 17, 2017
PubMed
Summary

This study introduces a new method using density functional theory to analyze how molecular packing affects solid-state nuclear magnetic resonance (NMR) parameters, offering insights into chemical shift predictions.

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Last Updated: Jul 9, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

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Area of Science:

  • Solid-state chemistry
  • Computational chemistry
  • Spectroscopy

Background:

  • Understanding solid-state nuclear magnetic resonance (NMR) parameters is crucial for materials science and drug discovery.
  • Existing methods for analyzing chemical shifts in solids have limitations in detailing specific interaction contributions.

Purpose of the Study:

  • To develop and apply a novel methodology for dissecting the influence of packing interactions on solid-state NMR parameters.
  • To provide a visual tool for understanding contributions to magnetic shielding and chemical shifts.

Main Methods:

  • Utilizing density functional theory (DFT) combined with the gauge-including projector augmented wave (GIPAW) approach.
  • Developing a "magnetic shielding contribution field" for site-specific interaction analysis.
  • Relating the new approach to established methods like molecule-to-crystal analysis and nuclear independent chemical shift (NICS).

Main Results:

  • Successfully applied the methodology to 71 molecular crystals and additional supermolecular and pharmaceutical examples.
  • Demonstrated the ability to partition chemical shifts to specific intermolecular interactions.
  • Established a visual mapping of contributions to magnetic shielding.

Conclusions:

  • The developed approach enhances the NMR crystallography toolkit.
  • Provides valuable insights for developing cluster-based and empirical prediction methods for solid-state chemical shifts.
  • Facilitates a deeper understanding of structure-property relationships in molecular solids.