XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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THE CONTRIBUTION OF QUANTUM CHEMISTRY TO THE PHOTODYNAMIC THERAPY
Nino Russo
Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d’Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy. E-mail: nrusso@unical.it
The performance of density functional based methods to characterize and 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 a series of molecular systems able to activate the singlet O2 excited state (Type II reactions) [1]. 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). In addition the way to compute the spin-orbit couplings that allow the possible intersystem crossing is presented and discussed [2].

Work performed with the financial support of Università della Calabria and MIUR (PRIN 2008F5A3AF_005).

References
[1] L. Petit, C. Adamo and N. Russo, J. Phys. Chem. B 109 (2005) 12214-12221.; L. Petit, A. D. Quartarolo, C. Adamo, N. Russo, J. Phys. Chem. B, 110 (2006) 2398-2404.; A. Quartarolo, N. Russo and E. Sicilia, Chem. Eur. J. 12 (2006) 6797-6803.; A. D. Quartarolo, N. Russo, E. Sicilia and F. Lelj, J. Chem. Theory Comput. 3 (2007) 860-869; Lanzo, I.; Russo, N.; Sicilia, E., J. Phys. Chem. B., 112 (2008) 4123-4130; I. Lanzo, A. D. Quartarolo, N. Russo and E. Sicilia, Photochem. Photobiol. Sci., 8 (2009) 386 – 390; A. D. Quartarolo, E. Sicilia and N. Russo, J. Chem. Theor. Comput. 5 (2009) 1849-1857; A. D. Quartarolo, I. Lanzo, E. Sicilia and N. Russo, Phys. Chem. Chem. Phys., 11, (2009) 4586 – 4592.

[2] S. Chiodo and N. Russo, J. Comput. Chem. 29 (2008) 912-920; S. G. Chiodo, N. Russo, J. Computat. Chem. 30 (2009) 832-839; S. Chiodo and N. Russo, Chem. Phys. Lett. 490 (2010) 90-96; A. D. Quartarolo, S. G. Chiodo, and N. Russo, J. Chem. Theory Comput., 6 (2010) 3176–3189.


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