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

Autor(es)

Cornetta, L. M. ^[1] ; Kossoski, F. ^{[2, 3]} ; Varella, M. T. do N. ^[1]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Chemical Physics; v. 147, n. 21 DEC 7 2017.
• Citações Web of Science: 2

Resumo

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)

• Processo FAPESP: 14/10012-9 - Transientes moleculares
• Beneficiário: Márcio Teixeira do Nascimento Varella
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 15/23792-5 - Dinâmica semiclássica não-adiabática de ânions transientes
• Beneficiário: Fábris Kossoski
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 15/17273-5 - Processos Eletro-Induzidos em Complexos de Timina e Uracila.
• Beneficiário: Lucas Medeiros Cornetta
• Modalidade de apoio: Bolsas no Brasil - Doutorado