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91.
María Yolanda Ríos M. Ángeles Ramírez‐Cisneros Ismael León‐Rivera Samuel Estrada‐Soto Gabriel Navarrete‐Vázquez A. Berenice Aguilar‐Guadarrama 《Magnetic resonance in chemistry : MRC》2012,50(4):329-331
Complete 1H and 13C NMR chemical shift assignments for 3,4‐seco‐lup‐20(29)‐en‐3‐oic acid ( 1 ) have been established by means of two‐dimensional COSY, HSQC, HMBC and NOESY spectroscopic experiments as well as by analysis of MS data. Compound 1 was isolated from Decatropis bicolor (Zucc.) Radlk. (Rutaceae) in addition to six coumarins and one alkaloid of known structure. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
92.
M. Elena Mart��n M. Luz S��nchez Jos�� C. Corchado Aurora Mu?oz-Losa Ignacio Fdez. Galv��n Francisco J. Olivares del Valle Manuel A. Aguilar 《Theoretical chemistry accounts》2011,128(4-6):783-793
The possible influence of the solvent Stark effect (SSE) on the solvatochromic shift in electron transitions has been analyzed by using the ASEP/MD (averaged solvent electrostatic potential from molecular dynamics) method. With this purpose, four molecules, two polar (acrolein and formaldehyde) and two non-polar (p-difluorobenzene and trans-difluoroethene) have been studied in solvents of diverse polarity. Independently of the nature of the system we found that the contribution of SSE on the average value of the solvent shift or on the multipole moment values is negligible. In the case of centro-symmetric molecules, our results permit to discard the SSE as cause of the solvent shift found, which must be assigned to the electrostatic interaction of the solute quadrupole and higher multipoles with the solvent. As the SSE values provide also a measure of the errors introduced by the mean field approximation (MFA), these results indicate that MFA permits a very accurate determination of the solvent shift at the same time that it reduces drastically the computational cost. Finally, a new procedure suited to the ASEP/MD method has been presented that permits to estimate the inhomogeneous broadening of spectral bands, complementing the information provided by mean field theories. This procedure does not need additional quantum calculations and its computational cost is minimal. 相似文献
93.
Hierarchical Analysis of Self‐Assembled PEGylated Hexaphenylalanine Photoluminescent Nanostructures 下载免费PDF全文
Dr. Carlo Diaferia Dr. Teresa Sibillano Dr. Nicole Balasco Dr. Cinzia Giannini Dr. Valentina Roviello Dr. Luigi Vitagliano Prof. Giancarlo Morelli Dr. Antonella Accardo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(46):16586-16597
Despite the growing literature about diphenylalanine‐based peptide materials, it still remains a challenge to delineate the theoretical insight into peptide nanostructure formation and the structural features that could permit materials with enhanced properties to be engineered. Herein, we report the synthesis of a novel peptide building block composed of six phenylalanine residues and eight PEG units, PEG8‐F6. This aromatic peptide self‐assembles in water in stable and well‐ordered nanostructures with optoelectronic properties. A variety of techniques, such as fluorescence, FTIR, CD, DLS, SEM, SAXS, and WAXS allowed us to correlate the photoluminescence properties of the self‐assembled nanostructures with the structural organization of the peptide building block at the micro‐ and nanoscale. Finally, a model of hexaphenylalanine in aqueous solution by molecular dynamics simulations is presented to suggest structural and energetic factors controlling the formation of nanostructures. 相似文献
94.
Stereoselective Csp3–Csp2 Bond‐Forming Reactions by Transition‐Metal‐Free Reductive Coupling of Cyclic Tosylhydrazones with Boronic Acids 下载免费PDF全文
Manuel Plaza Dr. M. Carmen Pérez‐Aguilar Dr. Carlos Valdés 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(18):6253-6257
The reactions between alkenylboronic acids and tosylhydrazones derived from substituted cyclohexanones lead to the construction of disubstituted cyclohexanes with total regio‐ and stereoselectivity. In these transition‐metal‐free processes, a Csp3?Csp2 and Csp3?H bond are formed on the same carbon atom. The stereoselective reaction is general for 2‐, 3‐, and 4‐substituted cyclohexanone tosylhydrazones, as well as for 2‐substituted cyclopentanones. However, no stereoselectivity is observed for acyclic derivatives. DFT computational modeling suggests that the stereoselectivity of the reaction is determined by the approach of the boronic acid to the diazocyclohexane on its most stable chair conformation through an equatorial trajectory. 相似文献
95.
Valentina Simonetti Jason Y. Park Nicholas J. Panaro Larry J. Kricka 《Journal of nanoparticle research》2008,10(2):365-368
Nylon nanorods and nanotubes (200 nm diameter) were fabricated by the membrane wetting technique (solvent and melt wetting)
from a range of nylons (6; 6,6; 6,9; 6,10; 6,12; 11; 12, 6(3)T) and nylon blended with different dyes (Nylon Cast Blue, Nylon
6/6 Black) or with molybdenum disulfide (Nylon cast MDS). The 65-μm long nylon nanotubes and nanorods were characterized by
scanning electron microscopy. The nanoscale nylon 6,6 served as an effective high surface area alternative to a nylon membrane
as a solid support in a chemiluminescent assay for nylon-bound biotinylated nucleic acids based on streptavidin- alkaline
phosphatase and chemiluminescent detection of the bound alkaline phosphatase label with the dioxetane substrate, CDP-Star.
Layer-by-layer deposition of the cationic polymer (Sapphire-II™; Tropix) onto the nylon 6,6 nanostructures prior to UV-cross-linking
with biotinylated DNA resulted in further enhancement of binding and detection of biotinylated DNA. 相似文献
96.
M. Aguilar 《Solid State Communications》1984,50(9):837-840
A study by means of the Electron-Paramagnetic-Resonance (EPR) technique of the valence states of the cobalt ion in oxidized and reduced BaTiO3 is presented. As a result, the identification of high-spin Co+ in reduced crystals was possible. The Co2+ centre is also discussed. 相似文献
97.
The fluorescence of Mn2+ ion as impurity in CaCO3 has been investigated. Emission bands from the 4D(Eg), 4D(T2g) and 4G(T1g) levels have been observed. The analysis of excitation and emission spectra has allowed to obtain the values of field strength (Dq) for the excited energy levels of Mn2+ in CaCO3 lattice. The temperature dependence of excitation and emission spectra yield an activation energy for thermal quenching of luminescence very close to theoretical calculation. The behaviour of luminescence lifetime with temperature has also been obtained. 相似文献
98.
Castriciano MA Romeo A Villari V Angelini N Micali N Scolaro LM 《The journal of physical chemistry. B》2005,109(24):12086-12092
AOT/water/decane microemulsions have been used to entrap the water-soluble 5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS4). Quasi-elastic light scattering technique has confirmed the confinement of the porphyrin and its various aggregates into the inner water pool. Various species have been detected as function of the size of the microemulsions, concentration of the porphyrin, pH, and aging of the solutions by using a combination of UV-vis absorption, steady fluorescence emission, fluorescence lifetime measurements, and time-resolved fluorescence anisotropy. Under neutral pH conditions, the porphyrin is present as the free base monomer (S414) in the inner water compartment, and it is free to rotate when the size of the droplet is large enough and the porphyrin concentration is low. On increasing the concentration and/or decreasing the microemulsion size, a H-dimer of the free base (S406) is prevalently formed. Aging both the S414 and S406 species leads to the formation of a new species (S424), which has been postulated as a H-type dimer of the diacid porphyrin. On decreasing the pH, the species S414 and S406 almost instantaneously convert into the diacid porphyrin, which is monomeric (S434). This latter is an intermediate in the eventual formation of J-aggregated TPPS4 (S490). A marked stability has been observed for the S424 species, which do not interconvert on changing the pH of the bulk aqueous phase. 相似文献
99.
Wiedeking M Tabor SL Pavan J Volya A Aguilar AL Calderin IJ Campbell DB Cluff WT Diffenderfer E Fridmann J Hoffman CR Kemper KW Lee S Riley MA Roeder BT Teal C Tripathi V Wiedenhöver I 《Physical review letters》2005,94(13):132501
Excited states in 20O were populated in the reaction 10Be(14C,alpha) at Florida State University (FSU). Charged particles were detected with a particle telescope consisting of 4 annularly segmented Si surface barrier detectors and gamma radiation was detected with the FSU gamma detector array. Five new states were observed below 6 MeV from the alpha-gamma and alpha-gamma-gamma coincidence data. Shell model calculations suggest that most of the newly observed states are core-excited 1p-1h excitations across the N=Z=8 shell gap. Comparisons between experimental data and calculations for the neutron-rich O and F isotopes imply a steady reduction of the p-sd shell gap as neutrons are added. 相似文献
100.
Prakash TP Püschl A Lesnik E Mohan V Tereshko V Egli M Manoharan M 《Organic letters》2004,6(12):1971-1974
[structure: see text] Oligonucleotides with a novel 2'-O-[2-(guanidinium)ethyl] (2'-O-GE) modification have been synthesized using a novel protecting group strategy for the guanidinium group. This modification enhances the binding affinity of oligonucleotides to RNA as well as duplex DNA (DeltaT(m) 3.2 degrees C per modification). The 2'-O-GE modified oligonucleotides exhibited exceptional resistance to nuclease degradation. The crystal structure of a palindromic duplex formed by a DNA oligonucleotide with a single 2'-O-GE modification was solved at 1.16 A resolution. 相似文献