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2012 | OriginalPaper | Buchkapitel

3. The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy

verfasst von : Angelo D. Quartarolo, Nino Russo, Emilia Sicilia, Carlo Adamo

Erschienen in: Photosensitizers in Medicine, Environment, and Security

Verlag: Springer Netherlands

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Abstract

The possibility to design new photosensitizers active in photodynamic therapy starting from computed chemical physics electronic and geometrical properties by using the density functional theory is presented. In particular, we were concerned with the porphyrin-like systems able to activate the singlet O2 excited state (Type II reactions). The investigated properties include the energy gap between ground and excited states with different spin multiplicities (Singlet-Triplet) and the electronic excitation energies (Q band of the UV-Vis spectra).

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Metadaten
Titel
The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy
verfasst von
Angelo D. Quartarolo
Nino Russo
Emilia Sicilia
Carlo Adamo
Copyright-Jahr
2012
Verlag
Springer Netherlands
DOI
https://doi.org/10.1007/978-90-481-3872-2_3