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A step forward has been made in the detailed interpretation of electronic spectra

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Academic year: 2021

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Structure and Properties by ECD Chapter 6, Conclusions

Daniele Padula Page 190

6 Conclusions

The work carried out in this Thesis represents significant advance in the field of structural studies by means of Electronic Circular Dichroism. Examples of applications of these methods have been applied to biologically active molecules, both of natural and synthetic origin, investigating the limitations of the method in difficult cases such as those of flexible molecules.

These cases have been faced through solid-state techniques, which allow overcoming the conformational flexibility problem, but on the other hand may arise difficulties in the interpretation of the signals due to solid-state interactions which are not observable in solution. Interpretation of such signals have been provided where necessary.

A step forward has been made in the detailed interpretation of electronic spectra

thanks to the analysis of vibronic contributions from a theoretical point of view, which

may be difficult in case of coupled electronic states. To face this problem, a general all-

coordinate model which relies on time-dependent approaches for the simulation of the

vibronically resolved electronic spectrum of coupled electronic states has been

developed.

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