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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Transient anion spectra of the potential radiosensitizers 5-cyanateuracil and 5-thiocyanateuracil

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Author(s):
Cornetta, L. M. [1] ; Kossoski, F. [2, 3] ; Varella, M. T. do N. [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Inst Fis, Rua Matao 1731, BR-05508090 Sao Paulo - Brazil
[2] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083859 Campinas, SP - Brazil
[3] Aix Marseille Univ, CNRS, ICR, Marseille - France
Total Affiliations: 3
Document type: Journal article
Source: Journal of Chemical Physics; v. 147, n. 21 DEC 7 2017.
Web of Science Citations: 2
Abstract

We report on the low energy anion spectra of 5-cyanateuracil (5-OCNU) and 5-thiocyanateouracil (5-SCNU), which have been the suggested potential radiosensitizers for use in cancer therapy {[}L. Chomicz et al., J. Phys. Chem. Lett. 4, 2853-2857 (2013)]. Employing bound state and scattering calculations, we obtained, for both molecules, a dipole bound state, a pi{*} valence bound state, and four pi{*} resonances, besides a sigma{*}(SCN) resonance for 5-SCNU. The cyanate and thiocyanate sub-stituents give rise to additional long-lived pi{*} resonances, compared to 5-halouracil radiosensitizers. From the reaction thresholds and the expected vibronic couplings among the anion states, efficient production of SCN and CN anions and radical fragments should be observed in dissociative electron attachment measurements for 5-SCNU. The corresponding dissociation processes in 5-OCNU are expected to be less effective in view of the lack of a long-lived sigma{*}(OCN) shape resonance and the little sigma{*} admixture into the pi{*} resonances located on the cyanate group. The present results thus indicate 5-SCNU as a more promising radiosensitizer at sub-excitation energies. Published by AIP Publishing. (AU)

FAPESP's process: 14/10012-9 - Molecular transients
Grantee:Márcio Teixeira do Nascimento Varella
Support Opportunities: Regular Research Grants
FAPESP's process: 15/23792-5 - Semiclassical non-adiabatic dynamics of transient anions
Grantee:Fábris Kossoski
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 15/17273-5 - Electro-Induced processes in Thymine and Uracile complexes.
Grantee:Lucas Medeiros Cornetta
Support Opportunities: Scholarships in Brazil - Doctorate