The changes that the UV absorption spectrum and the photophysics of uracil undergo under hydrogen substitution or deprotonation, were studied theoretically within the CS-INDO/CI scheme. First of all this method was tested on uracil. It was then used for the calculation of the electronic structure of excited states (Sn, Tn) of a large number of uracil derivatives (1-, 3- and 5-methyluracil; 1,3-, 1,5- and 3,5-dimethyluracil; 5-fluoro- and 5-chlorouracil), including some anions (1- and 3-methyluracil anion). The excited states were obtained in the singly-excited configuration interaction approximation (S-CI) and the correlation effects on (pi pi*) states were studied by including the most important doubly- and triply-excited configurations in the CI. The S-CI wavefunctions were used for the calculation of the most important electronic matrix elements for spin-orbit coupling. The photophysics of these compounds is discussed using Jablonski diagrams.

Theoretical study of electronic spectra and photophysics of uracil derivatives / Baraldi, Ivan; Bruni, Mc; Costi, Maria Paola; Pecorari, Piergiorgio. - In: PHOTOCHEMISTRY AND PHOTOBIOLOGY. - ISSN 0031-8655. - STAMPA. - 52:(1990), pp. 361-374.

Theoretical study of electronic spectra and photophysics of uracil derivatives.

BARALDI, Ivan;COSTI, Maria Paola;PECORARI, Piergiorgio
1990

Abstract

The changes that the UV absorption spectrum and the photophysics of uracil undergo under hydrogen substitution or deprotonation, were studied theoretically within the CS-INDO/CI scheme. First of all this method was tested on uracil. It was then used for the calculation of the electronic structure of excited states (Sn, Tn) of a large number of uracil derivatives (1-, 3- and 5-methyluracil; 1,3-, 1,5- and 3,5-dimethyluracil; 5-fluoro- and 5-chlorouracil), including some anions (1- and 3-methyluracil anion). The excited states were obtained in the singly-excited configuration interaction approximation (S-CI) and the correlation effects on (pi pi*) states were studied by including the most important doubly- and triply-excited configurations in the CI. The S-CI wavefunctions were used for the calculation of the most important electronic matrix elements for spin-orbit coupling. The photophysics of these compounds is discussed using Jablonski diagrams.
52
361
374
Theoretical study of electronic spectra and photophysics of uracil derivatives / Baraldi, Ivan; Bruni, Mc; Costi, Maria Paola; Pecorari, Piergiorgio. - In: PHOTOCHEMISTRY AND PHOTOBIOLOGY. - ISSN 0031-8655. - STAMPA. - 52:(1990), pp. 361-374.
Baraldi, Ivan; Bruni, Mc; Costi, Maria Paola; Pecorari, Piergiorgio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/610239
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