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41.
Y. Arroyo Gómez J. A. López Sastre J. F. Rodríguez Amo M. A. Sanz Tejedor 《Journal of carbohydrate chemistry》2013,32(7):1051-1058
Abstract The asymmetric oxidation reaction of D-glyceraldehyde diethyl dithioacetal 1 and its di-O-acetyl derivative with a Sharpless reagent to produce the corresponding D-glyceraldehyde diethyl dithioacetal S-oxide derivatives takes place with high stereoselectivity. The configuration of the two new chiral centres formed is deduced. 相似文献
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Combining Complementary Ligands into one Framework for the Construction of a Ferromagnetically Coupled [MnIII12] Wheel
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Dr. Sergio Sanz Jamie M. Frost Thayalan Rajeshkumar Dr. Scott J. Dalgarno Dr. Gopalan Rajaraman Dr. Wolfgang Wernsdorfer Prof. Jürgen Schnack Dr. Paul. J. Lusby Prof. Euan K. Brechin 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(11):3010-3013
Phenolic oxime and diethanolamine moieties have been combined into one organic framework, resulting in the formation of a novel ligand type that can be employed to construct a rare and unusual dodecametallic Mn wheel, within which nearest neighbours are coupled ferromagnetically. 相似文献
44.
Juan A. Gonzlez Francisco J. Martnez Luis F. Sanz Fernando Hevia Isaas Garca de la Fuente Jos C. Cobos 《Journal of solution chemistry》2020,49(3):332-352
Densities, $$\rho$$, and kinematic viscosities, $$\nu$$, have been determined at atmospheric pressure and at 293.15–303.15 K for binary mixtures formed by methanol and one linear polyether of the type CH3–O–(CH2CH2O)n–CH3 (n = 2, 3, 4). Measurements on $$\rho$$ and $$\nu$$ were carried out, respectively, using an Anton Paar DMA 602 vibrating-tube densimeter and an Ubbelohde viscosimeter. The $$\rho$$ values were used to compute excess molar volumes, $$V_{{\text{m}}}^{{\text{E}}}$$, and, together with the $$\nu$$ results, dynamic viscosities ($$\eta$$). Deviations from linear dependence on mole fraction for viscosity, $$\Delta \eta$$, are also provided. Different semi-empirical equations have been employed to correlate viscosity data. Particularly, the equations used are the: Grunberg–Nissan, Hind, Frenkel, Katti–Chaudhri, McAllister and Heric. Calculations show that better results are obtained from the Hind equation. The $$V_{{\text{m}}}^{{\text{E}}}$$ values are large and negative and contrast with the positive excess molar enthalpies, $$H_{{\text{m}}}^{{\text{E}}}$$, available in the literature, for these systems. This indicates that structural effects are dominant. The $$\Delta \eta$$ results are positive and correlate well with the difference in volumes of the mixture compounds, confirming the importance of structural effects. The temperature dependences of $$\eta$$ and of the molar volume have been used to calculate enthalpies, entropies and Gibbs energies, $$\Delta G^{*}$$, of viscous flow. It is demonstrated that $$\Delta G^{*}$$ is essentially determined by enthalpic effects. Methanol + CH3–O–(CH2CH2O)n–CH3 mixtures have been treated in the framework of the ERAS model. Results for $$H_{{\text{m}}}^{{\text{E}}}$$ are acceptable, while the composition dependence of the $$V_{{\text{m}}}^{{\text{E}}}$$ curves is poorly represented. This has been ascribed to the existence of strong dipolar and structural effects in the present solutions. 相似文献
45.
Shefali Saxena Sanjana Panchagnula Dr. M. Eugenia Sanz Dr. Cristóbal Pérez Dr. Luca Evangelisti Prof. Brooks H. Pate 《Chemphyschem》2020,21(23):2579-2584
1,4-Naphthoquinone (1,4-NQ) is an important product of naphthalene oxidation, and it appears as a motif in many biologically active compounds. We have investigated the structure of 1,4-NQ using chirped-pulse Fourier transform microwave spectroscopy and quantum chemistry calculations. The rotational spectra of the parent species, and its 13C and 18O isotopologues were observed in natural abundance, and their spectroscopic parameters were obtained. This allowed the determination of the substitution rs, mass-weighted rm and semi-experimental reSE structures of 1,4-NQ. The obtained structural parameters show that the quinone moiety mainly changes the structure of the benzene ring where it is inserted, modifying the C−C bonds to having predominantly single or double bond character. Furthermore, the molecular electrostatic surface potential reveals that the quinone ring becomes electron deficient while the benzene ring remains a nucleophile. The most electrophilic areas are the hydrogens attached to the double bond in the quinone ring. Knowledge of the nucleophilic and electrophilic areas in 1,4-NQ will help understanding its behaviour interacting with other molecules and guide modifications to tune its properties. 相似文献
46.
Javier Esteban-Escao Berta Castn Sergio Castn Marta Chliz-Ezquerro Csar Asensio Antonio R. Laliena Gerardo Sanz-Enguita Gerardo Sanz Luis Mariano Esteban Ricardo Savirn 《Entropy (Basel, Switzerland)》2022,24(1)
Background: Electronic fetal monitoring (EFM) is the universal method for the surveillance of fetal well-being in intrapartum. Our objective was to predict acidemia from fetal heart signal features using machine learning algorithms. Methods: A case–control 1:2 study was carried out compromising 378 infants, born in the Miguel Servet University Hospital, Spain. Neonatal acidemia was defined as pH < 7.10. Using EFM recording logistic regression, random forest and neural networks models were built to predict acidemia. Validation of models was performed by means of discrimination, calibration, and clinical utility. Results: Best performance was attained using a random forest model built with 100 trees. The discrimination ability was good, with an area under the Receiver Operating Characteristic curve (AUC) of 0.865. The calibration showed a slight overestimation of acidemia occurrence for probabilities above 0.4. The clinical utility showed that for 33% cutoff point, missing 5% of acidotic cases, 46% of unnecessary cesarean sections could be prevented. Logistic regression and neural networks showed similar discrimination ability but with worse calibration and clinical utility. Conclusions: The combination of the variables extracted from EFM recording provided a predictive model of acidemia that showed good accuracy and provides a practical tool to prevent unnecessary cesarean sections. 相似文献
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48.
O. Martínez H. Angulo M. Avella M.A. González L.F. Sanz J. Jiménez B. Gérard E. Gil-Lafon 《Superlattices and Microstructures》2009,45(4-5):214-221
GaAs layers grown on Si substrates by the conformal method were investigated by means of Raman, photoluminescence and cathodoluminescence spectroscopies. The combination of these optical techniques allows a better knowledge of the properties of these layers, with special emphasis on the stress distribution and the incorporation of dopants. In particular, samples intentionally doped, with alternate doped and undoped fringes, have been analyzed. The effective incorporation of Si atoms in the GaAs structure to produce n-type layers and the formation of Si complexes are determined by Raman and cathodoluminescence data. The lateral quasi-periodic stress distribution, typically observed in these layers, is shown to affect the Si incorporation. 相似文献
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50.
Honrubia MA Rodrigo J Cadavid MI Calleja JM Sanz F Loza MI 《Chemical & pharmaceutical bulletin》2002,50(3):395-398
Cyproheptadine is one of the compounds exhibiting the highest activity at 5-HT2B receptors. In a previous work we analysed the relevance of the amino group in diphenylmethylenepiperidines (DPMP), which are open cyproheptadine analogues. Only compounds containing N-H or N-methyl motifs, showed significant 5-HT2B activity. Surprisingly, the corresponding quaternary ammonium salt demonstrated a total lack of activity. Therefore, the question arises whether protonation favours the interaction of these compounds with 5-HT2B receptors. Consequently, we studied the protonation influence (by varying the pH of the medium) on the antagonism of serotonin by some cyproheptadine analogues in rat stomach fundus. The main results were: 1) N-protonation increases the activity of DPMPs. 2) Alkaline pH facilitates the occurrence of a non-surmountable antagonism. 3) The contrast between the activity of protonated DPMPs and the lack of activity of the corresponding quaternary ammonium cation, suggests either that the latter is prevented from acting by steric hindrance, or that the mechanism by which protonation may increase the activity depends not only on the charge of the proton, but also on its ability to form hydrogen bonds. 相似文献