Domingo, Luis R.; Sáez Cases, José Antonio; Perez, Patricia(Elsevier, 2007-04-20)
[EN] The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ...
Domingo, L.R.; Sáez Cases, José Antonio; Joule, J.A.; Rhyman, L.; Ramasami, P.(American Chemical Society, 2013-02-15)
The reaction between 1,5,6-trimethylpyrazinium-3-olate and methyl methacrylate (MMA) yielding a lactone-lactam has been studied using the DFT method at the B3LYP/6-31G(d) level. It is concluded that formation of the ...
Hernández-Contreras, Jordi; Parra Álvarez, Margarita; Gil Grau, Salvador; Costero, Ana M.; Arroyo, Pau; Sancenón Galarza, Félix; Martínez-Máñez, Ramón; Sáez, José A.; Gaviña, Pablo(The Royal Society of Chemistry, 2022-10-04)
[EN] Synthetic cathinones are a class of new psychoactive substances whose consumption has increased a lot and is widespread throughout the world. Thus, there is currently a need for rapid and simple detection of these ...
Pérez Ruiz, Raul; Sáez Cases, José Antonio; Jiménez Molero, María Consuelo; Miranda Alonso, Miguel Ángel(Royal Society of Chemistry, 2014-11-14)
The radical anions of beta-lactams, photogenerated in the presence of DABCO as an electron donor, undergo cycloreversion via N-C4 bond cleavage, back electron transfer and final C2-C3 bond cleavage, leading to olefins. The ...
Bentabed-Ababsa, G.; Hamza-Reguig, S.; Derdour, A.; Domingo, L.R.; Sáez Cases, José Antonio; Roisnel, T.; Dorcet, V.; Nassar, E.; Mongin, F.(Royal Society of Chemistry, 2012)
[EN] The [3 + 2] cycloaddition reaction between carbonyl ylides generated from epoxides and alkynes (phenylacetylene, methyl propiolate, methyl but-2-ynoate and methyl 3-phenylpropiolate) to give substituted 2,5-dihydrofurans ...
Doménech-Carbó, Antonio; Costero, Ana M.; Gil Grau, Salvador; Montoya, Noemí; López-Carrasco, Alejandro; Sáez, José A.; Arroyo, Pau; Domenech Carbo, Mª Teresa(American Chemical Society, 2021-12-02)
[EN] A new approach to describe the composition of Maya blue (MB), an ancient organic- inorganic hybrid material, is presented. It is based on the analysis of attenuated total reflection-Fourier transform infrared (ATR-FTIR), ...
[EN] Chemical submission is becoming a global growing threat. Therefore, the development of fast and reliable methods for detecting the presence of chemical submission drugs in drinks is of great interest. For this purpose, ...
Domingo, L,R.; Perez, P.; Sáez Cases, José Antonio(Royal Society of Chemistry, 2012)
[EN] The origin of the synchronicity in C-C bond formation in polar Diels-Alder (P-DA) reactions involving symmetrically substituted electrophilic ethylenes has been studied by an ELF analysis of the electron reorganization ...
Pérez Ruiz, Raul; Sáez Cases, José Antonio; Domingo, Luis R.; Jiménez Molero, María Consuelo; Miranda Alonso, Miguel Ángel(American Chemical Society, 2012)
Oxidative electron transfer cycloreversion of trans,trans-2-cyclopropyl-4-methyl-3-phenyloxetane, using triphenylthiapyrylium perchlorate as a photosensitizer, leads to distonic 1,4-radical cations; subsequent cleavage ...
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 ...
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 ...
Sáez Cases, José Antonio; Escuder, Beatriu; Miravet, Juan F.(Royal Society of Chemistry, 2010)
[EN] Supramolecular gels formed by an isonicotinic acid derivative in toluene are selectively disassembled in the presence of catechol. The results represent a unique example of molecular recognition associated to gel ...
Lorente, Alejandro; Ochoa, Andres; Rodriguez-Lavado, Julio; Rodríguez-Nuévalos, Silvia; Jaque, Pablo; Gil, Salvador; Sáez, José A.; Costero, Ana M.(American Chemical Society, 2023-01-10)
[EN] A new selective fluorogenic chemosensor for Hg2+, which combines a calixarene derivative with a BODIPY core as a fluorescent reporter, is described. The remarkable change in its fluorogenic properties in DMSO and CHCl3 ...
Domingo Asensi, Luis Ramon; Pérez, Patricia; Aurell Piquer, Maria José; Sáez Cases, José Antonio(Bentham Science Publishers, 2012)
[EN] The bonding evolution in hetero-Diels-Alder (HDA) reactions has been studied by an ELF analysis of the electron reorganization along the HDA reaction between nitroethylene 6 and dimethylvinylamine (DMVA) 9 at the ...
Domingo, L.R.; Sáez Cases, José Antonio(American Chemical Society, 2011-01-21)
[EN] The nonpolar [3+2] cycloaddition (32CA) reaction of the carbonyl ylide (CY) 23 with tetramethylethylene (TME) 24 has been studied with DFT methods at the B3LYP/6-31G* level. This cycloaddition reaction, which has a ...