Fluorescence Spectrum Prediction Service

Fluorescence belongs to the emission spectrum. The compound absorbs energy to transition The compound absorbs energy to transition from the ground state to the excited state. It then releases energy in a non-radiative manner. Relax to the minimum point of excited state energy (excited state singlet state, excited state minimum point conformation), and then de-excited to the ground state (ground state singlet state, excited state minimum point conformation) by releasing photons (emitting fluorescence) ), as shown in Figure 1.

Fluorescence Spectrum Prediction Service 1


Fluorescence Spectrum Prediction Service 2

In fact, the above process can be rephrased in Figure 2:

Fluorescence is a process of de-excitation from the minimum point of excited-state energy to the ground state, so the fluorescence wavelength can be predicted by finding the minimum point of excited-state energy.

As shown in Figure 2, the compound releases energy in the form of photons when de-excited from the excited singlet state S1 to the ground state singlet state S0. Assuming that this energy is all converted into photons, the wavelength of the photon corresponds to the emitted fluorescence wavelength. In this process, S1 and S0 have exactly the same conformation, and the energy difference between the two is the wavelength.

Overall solutions

  • Before the calculation starts, we need our clients to provide the structure of the compound for which the fluorescence spectrum needs to be calculated.
  • 3D structure generation and optimization.
  • In the ground state, small basis set optimization is used, and then replaced with large basis set optimization to obtain high-quality initial structure for TD-DFT calculation.
  • After obtaining the initial conformation, use TD-DFT for structural optimization calculations.
  • As a result of the calculation, we can find the calculated wavelength of the last excited state.

Our services

Project name Fluorescence Spectrum Prediction Service
Samples requirement Our fluorescence spectrum prediction service requires you to provide specific requirements.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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CD ComputaBio can offer you but not limited to:

CD ComputaBio' fluorescence spectrum prediction service can reduce the cost of later experimental screening. Fluorescence spectrum prediction service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.

* For Research Use Only.

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