Calculation Service of Chemical Shift

The magnetic nucleus undergoes spin level splitting under the action of an external magnetic field. When absorbing external electromagnetic radiation, a transition of the nuclear spin level will occur, resulting in nuclear magnetic resonance. In organic compounds, the electron cloud density around the various hydrogen nuclei in different structures and positions is different, resulting in a difference in resonance frequency, that is, a shift in the resonance absorption peak, referred to as a chemical shift.

Chemical shift.Figure 1. Chemical shift.

Overall solutions

  • The assignment of NMR peaks is very important to determine the molecular structure. It is extremely helpful to predict the correct assignment of chemical shifts to the peaks by theoretical calculation methods.
  • CD ComputaBio used quantum chemistry methods to predict the chemical shift of the compound, and obtained the error range of different theoretical calculation methods by comparing the calculated value with the experimental value.
  • When using HF and DFT theories to calculate the chemical shifts of aromatic ring carbons, the CSGT method is more accurate than the GIAO method.

Influencing factors

  •  Electronegativity

Atoms (or groups) with high electronegativity will increase the chemical shift; on the contrary, the electron-donating group can increase the electron cloud density around the hydrogen nucleus, and the resonance absorption peak will move to a high field, and the chemical shift will decrease.

Calculation Service of Chemical Shift 1

  • Hydrogen bond

The influence of the hydrogen bond on the chemical shift of the hydroxyl proton is related to the strength of the hydrogen bond and the nature of the electron donor of the hydrogen bond. In most cases, the hydrogen bond produces a de-shielding effect, which shifts the δ value of 1H to a low field.

  • Van der Waals effect

When the distance between the substituent and the resonant nucleus is less than the van der Waals radius, the electron cloud around the substituent and the electron cloud around the resonant nucleus repel each other, and the density of the electron cloud around the resonant nucleus is reduced, so that the shielding effect of protons is significantly reduced. The proton peak moves to a low field, which is called the van der Waals effect.

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Project name Calculation Service of Chemical Shift
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Calculation Service of Chemical Shift 2

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* It should be noted that our service is only used for research, not for clinical use.




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