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Related Concept Videos

NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

3.0K
The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
3.0K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.5K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.5K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

1.3K
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
1.3K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.6K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.6K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

2.4K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
2.4K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.8K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.8K

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Predicting Ti-49 NMR Chemical Shift With New NMR-DKH Basis Set.

Matheus Gunar Ramalho Gomes1,2, Catherine Rodrigues Siqueira de Souza2, Diego Fernando da Silva Paschoal2

  • 1LQC-MM-Laboratório de Química Computacional e Modelagem Molecular, Instituto de Química, Universidade Federal Fluminense, Niterói, Brazil.

Journal of Computational Chemistry
|November 3, 2025
PubMed
Summary
This summary is machine-generated.

A new computational protocol accurately predicts Titanium-49 Nuclear Magnetic Resonance (NMR) chemical shifts. This method offers a cost-effective and robust alternative to relativistic calculations for Titanium-49 NMR studies.

Keywords:
DFTTi(IV) complexesTitanium‐49basis setnuclear magnetic resonance

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Nuclear Magnetic Resonance Spectroscopy

Background:

  • Accurate prediction of Nuclear Magnetic Resonance (NMR) chemical shifts is crucial for understanding molecular structure and dynamics.
  • Titanium-49 (Ti-49) NMR spectroscopy provides valuable insights into titanium-containing compounds, but reliable computational prediction methods are needed.
  • Existing computational protocols may be computationally expensive or lack sufficient accuracy for Ti-49 NMR.

Purpose of the Study:

  • To develop and validate a computational protocol for predicting Ti-49 NMR chemical shifts (δ⁴⁹Ti).
  • To compare the performance of nonrelativistic and relativistic computational methods for Ti-49 NMR shift prediction.
  • To establish a robust and cost-effective computational approach for studying Ti-49 NMR.

Main Methods:

  • Development of specialized NMR-DKH basis sets for titanium and other atoms.
  • Optimization of 41 Ti(IV) complexes using DFT functionals (BLYP/def2-SVP/IEF-PCM) and calculation of δ⁴⁹Ti using GIAO-OLYP/NMR-DKH/IEF-PCM with a nonrelativistic Hamiltonian.
  • Comparison with four-component (4c) relativistic calculations using the Dirac-Kohn-Sham Hamiltonian.

Main Results:

  • The optimized nonrelativistic protocol achieved a mean absolute deviation (MAD) of 48 ppm and R² of 0.9888 for Ti-49 NMR chemical shifts.
  • This nonrelativistic protocol demonstrated superior performance and lower computational cost compared to a relativistic 4c calculation (MAD of 62 ppm, R² of 0.9860).
  • A predictive linear regression model was developed and validated on an external dataset, showing a MAD of 48 ppm and confirming the protocol's robustness.

Conclusions:

  • The proposed computational protocol using NMR-DKH basis sets is an excellent and efficient alternative for predicting Ti-49 NMR chemical shifts.
  • Nonrelativistic calculations can accurately predict Ti-49 NMR chemical shifts, offering a practical advantage over more computationally demanding relativistic methods.
  • The developed protocol and predictive model provide a reliable tool for the investigation of titanium-containing compounds using Ti-49 NMR spectroscopy.