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Listar por palabra clave "POLARIZABLE CONTINUUM MODEL"

RiuNet: Repositorio Institucional de la Universidad Politécnica de Valencia

Listar por palabra clave "POLARIZABLE CONTINUUM MODEL"

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    DFT Study on the Cycloreversion of Thietane Radical Cations 
    Domingo, Luis R.; Pérez Ruiz, Raúl; Arguello, Juan Elias; Miranda Alonso, Miguel Ángel (American Chemical Society, 2011-06)
    The molecular mechanism of the cycloreversion (CR) of thietane radical cations has been analyzed in detail at the UB3LYP/6-31G* level of theory. Results have shown that the process takes place via a stepwise mechanism ...
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    Photophysical properties of 5-substituted 2-thiopyrimidines 
    Vendrell Criado, Victoria; Sáez Cases, José Antonio; Lhiaubet, Virginie Lyria; Cuquerella Alabort, Maria Consuelo; Miranda Alonso, Miguel Ángel (Royal Society of Chemistry, 2013)
    The aim of the present work is to determine the influence of C5 substitution on the photophysical properties of 2-thiopyrimidines (2-TPyr). For this purpose, 2-thiouracil, 5-t-butyl-2-thiouracil and 2-thiothymine (TU, BTU ...
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    Ring splitting of azetidin-2-ones via radical anions 
    Pérez Ruiz, Raúl; Sáez Cases, José Antonio; Domingo, Luis R.; Jiménez Molero, María Consuelo; Miranda Alonso, Miguel Ángel (Royal Society of Chemistry, 2012)
    The radical anions of azetidin-2-ones, generated by UV-irradiation in the presence of triethylamine, undergo ring-splitting via N-C4 or C3-C4 bond breaking, leading to open-chain amides. This reactivity diverges from that ...
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    Translocation versus cyclisation in radicals derived from N-3-alkenyl trichloroacetamides 
    Marín García, Mª Luisa; Zaragoza, Ramon J.; Miranda Alonso, Miguel Ángel; Diaba, Faiza; Bonjoch, Josep (Royal Society of Chemistry, 2011)
    Under radical reaction conditions, two different and competitive reaction pathways were observed for N-(alpha-methylbenzyl)trichloroacetamides with a N-3-cyclohexenyl substituent: 1,4-hydrogen translocation and radical ...