Excited State Property Prediction

Computational Chemistry Calculations for the investigation of Molecular Excited State Properties.

The Intertek ASG laboratory has the expertise and tools to help clients understand the nature of the excited states of a molecule. Excited State Properties can be important when dealing with:

• Coloured materials such as dyes and pigments
• Metal complexes
• Electronic materials including:
  • Charge generation materials (CGM) 
  • Charge transport materials (CTM) 
  • Light emitting polymers (LEP)
  • Organic electronics
   

Experimental methods such as UV/vis spectroscopy and various electrochemical techniques can provide some information on processes such as the absorption of light or oxidation but to characterise the excited states more fully is usually hard and often expensive.

Using a combination of state-of-the-art quantum mechanical software packages and other ancillary software developed in-house, individual excited states can be probed and the nature of the transition between the ground state and excited states of interest can be described. This approach can be used to predict the energies of the transitions and give an indication of their intensities. The effects of electronic transitions on the molecule can be investigated by visualising properties such as the electron density difference between two states. Spectra can be simulated from the calculated data for comparison with and to help in the assignment of experimental results.
 

Contact us to see how Intertek can help your organization with Excited State Property Prediction.