Issue 17, 2011

First principles study of photostability within hydrogen-bonded amino acids

Abstract

The photochemistry and photophysics of a two-glycine minimal model is studied at the CASPT2//CASSCF level of theory. Different photoinduced processes are discussed, on the basis of the calculated minimum energy paths and the characterization of the electronic state crossings. Two main processes could provide UV-photostability to the hydrogen-bonded peptide system: (i) forward–backward photoinduced electron/proton transfer involving the H in the hydrogen bond, (ii) singlet–singlet energy transfer between two amino acids, providing ultrafast population of the low-energy n,π* state.

Graphical abstract: First principles study of photostability within hydrogen-bonded amino acids

Supplementary files

Article information

Article type
Paper
Submitted
16 Nov 2010
Accepted
20 Jan 2011
First published
14 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 7805-7811

First principles study of photostability within hydrogen-bonded amino acids

M. Marazzi, U. Sancho, O. Castaño and L. M. Frutos, Phys. Chem. Chem. Phys., 2011, 13, 7805 DOI: 10.1039/C0CP02554B

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