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131.
Joo Bosco P. Da Silva Mozart N. Ramos 《International journal of quantum chemistry》1992,43(2):215-219
Ab initio MP 2/4-31G ** calculations indicate that the most stable form of C3NH is bent and singlet and that the linear structure corresponds to a maximum. The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C3NH. MP 2/4-31G ** calculations predict a difference of polarity between linear and bent structures of 0.8 D. 相似文献
132.
Two kinds of ab initio calculations (B3LYP and HF) using the GIAO approach have been carried out for fifteen H, three Li, three B, eleven C, seven N, nine O, four F, three Si, four P, six S and five Cl containing derivatives. The calculated absolute nuclear shieldings have been compared with experimental absolute values (either measured or estimated from relative chemical shifts) when available or with relative chemical shifts (11B, 35Cl). The correlations range from good to excellent and only three compounds (PN, P2H2, SO2) deviate significantly. 相似文献
133.
Ana?C.?F.?RibeiroEmail author Victor?M.?M.?Lobo Artur?J.?M.?Valente Eduarda?F.?G.?Azevedo M.??da?G.?Miguel H.?D.?Burrows 《Colloid and polymer science》2004,283(3):277-283
Differential mutual diffusion coefficients of n-alkyltrimethylammonium bromides [CH3(CH2)n–1N(CH3)3Br, CnTAB] (n=10, 12, 14, 16) have been measured in aqueous solutions at 298.15 K using a conductimetric cell and an automatic apparatus to follow diffusion. The cell is based on an open-ended capillary, and the technique follows the diffusion process by measuring the resistance of a solution inside the capillaries at various times. The electrical conductances of those solutions have also been measured to calculate the critical micellar concentration (cmc). Thermodynamic analysis of the data suggests that the free ion concentration decreases at concentrations above the cmc, in agreement with theoretical predictions. The obtained values of the micellization parameters were used to model the mutual diffusion coefficients of CnTAB aqueous solutions. 相似文献
134.
John F. Callan A. P. De Silva R. C. Mulrooney B. Mc Caughan 《Journal of inclusion phenomena and macrocyclic chemistry》2007,58(3-4):257-262
Summary This review highlights recent advances in the use of quantum dots (QD’s) as luminescent sensors. The bulk of the study concentrates
on systems that possess organic ligands bound to the surface of QD’s. These ligands vary from low molecular weight thiols
to larger molecules such as maltose binding protein. All have one thing in common: when a target analyte binds to the ligand/receptor,
a perturbation of the system occurs, that registers itself as a change in the luminescence intensity of the QD. Two main mechanisms
are prevalent in controlling the luminescent intensity in such systems. The first is Photoinduced Electron Transfer (PET)
and the second energy transfer. This review looks at current sensors that operate by using these mechanisms. Two component
systems are also investigated where a quencher is first added to a solution of the QD, followed by addition of the target
analyte that interacts with the quencher to influence the luminescence intensity. 相似文献
135.
Vandenabeele P Bodé S Alonso A Moens L 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2005,61(10):2349-2356
Raman spectroscopy has been applied to the examination of wall painting fragments from the archaeological site of Ek'Balam (Yucatán, Mexico). Thirty-three samples have been studied, all originating from room 23 of the Acropolis, and being representative of the painting technique at Ek'Balam during the late Classic Maya period. Several pigments such as haematite, calcite, carbon, cinnabar and indigo were identified in these samples. The latter pigment was presumed to be present as 'Maya blue', which is an intercalation product of indigo and palygorskite clay. The observed Raman spectra are reported and some band assignments have been made. This survey is the first Raman spectroscopic examination of a whole set of pigments in archaeological Maya wall painting fragments. 相似文献
136.
M. A. V. Ribeiro da Silva C. P. F. Santos M. J. S. Monte C. A. D. Sousa 《Journal of Thermal Analysis and Calorimetry》2006,83(3):533-539
The
standard (p0=0.1
MPa) molar enthalpies of formation, ΔfHm0, for
crystalline phthalimides: phthalimide, N-ethylphthalimide
and N-propylphthalimide were derived from
the standard molar enthalpies of combustion, in oxygen, at the temperature
298.15 K, measured by static bomb-combustion calorimetry, as, respectively,
– (318.0±1.7), – (350.1±2.7) and – (377.3±2.2)
kJ mol–1. The standard molar enthalpies of
sublimation, ΔcrgHm0, at T=298.15
K were derived by the Clausius-Clapeyron equation, from the temperature dependence
of the vapour pressures for phthalimide, as (106.9±1.2) kJ mol–1
and from high temperature Calvet microcalorimetry for phthalimide, N-ethylphthalimide and N-propylphthalimide
as, respectively, (106.3±1.3), (91.0±1.2) and (98.2±1.4)
kJ mol–1.
The derived standard molar enthalpies of formation,
in the gaseous state, are analysed in terms of enthalpic increments and interpreted
in terms of molecular structure. 相似文献
137.
Hübsch E Fleith G Fatisson J Labbé P Voegel JC Schaaf P Ball V 《Langmuir : the ACS journal of surfaces and colloids》2005,21(8):3664-3669
We show, in this paper that multivalent ferrocyanide anions can penetrate into exponentially growing (PGA/PAH)n multilayer films whatever the nature of the last deposited layer. These ions are not able to diffuse out of the film when it is brought in contact with a pure buffer solution. However, the contact of this film with a poly(allylamine) (PAH) or a poly(L-glutamic acid) (PGA) solution leads to the release of ferrocyanide ions from the multilayer. It is shown that the release of ferrocyanide anions, when the film is in contact with a PGA solution, is due to the diffusion of the PGA chains into the film so that an exchange between ferrocyanide ions and PGA chains takes place inside the film. On the other hand, PAH chains do not diffuse into PGA/PAH multilayers. When the film is then brought in contact with a PAH solution, the PAH chains from the solution are expected to strongly interact with the ferrocyanide ions and thus induce a diffusion mechanism of the multivalent anions out of the film, the film/solution interface playing the role of a sink for these ions. This work thus shows that interactions between multivalent ions and exponentially growing films are much more complex than expected at first sight and that polyelectrolyte multilayers must be seen as dynamic entities in which diffusion and exchange processes can take place. 相似文献
138.
Crespi M. S. Silva A. R. Ribeiro C. A. Oliveira S. C. Santiago-Silva M. R. 《Journal of Thermal Analysis and Calorimetry》2003,72(3):1049-1056
The thermal behavior and non-isothermal kinetics of thermal decomposition of three different kinds of composting of the USR
like: stack with drilled PVC tubes (ST), revolved stack (SR) and stack with material of structure (SM), from the usine of
composing of Araraquara city, Săo Paulo state, Brazil, within a period of 132 days of composting were studied. Results from
TG, DTG and DSC curves obtained on inert atmosphere indicated that the cellulosic fraction present, despite the slow degradation
during the composting process, is thermally less stable than other substances originated from that process. Due to that behavior,
the cellulosic fraction decomposition could be kinetically evaluated through non-isothermal methods of analysis. The values
obtained were: average activation energy, Ea=248, 257 and 259 kJ mol-1 and pre- exponential factor, logA=21.4, 22.5, 22.7 min-1, to the ST, SR and SM, respectively. From Ea and logA values and DSC curves, Málek procedure could be applied, suggesting that the SB (Šesták-Berggren) kinetic model is the appropriated
one to the first thermal decomposition step.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
139.
Optimisation of Supercritical Carbon Dioxide Systems for Complexation of Naproxen : Beta-Cyclodextrin 总被引:1,自引:0,他引:1
Susana Junco Teresa Casimiro Nuno Ribeiro Manuel Nunes Da Ponte Helena M. Cabral Marques 《Journal of inclusion phenomena and macrocyclic chemistry》2002,44(1-4):69-73
Supercritical carbon dioxide (scCO2)offers several attractive scenarios for thepharmaceutical processing as an alternativeto aqueous and organic solvents. In thiswork naproxen, a widely used non steroidalanti-inflammatory drug with analgesic andanti-inflammatory properties, was chosenas a model drug. Its complexation with cyclodextrinsimproves the rate and extent of dissolutionof the drug, increase its rate of absorption and mayreduce the unpleasant side-effects of the drug.The interest in using this supercritical technologyled us to develop an experimental unit for the useof supercritical CO2 as a processing medium forthe complexation of naproxen with beta cyclodextrin (CD). 相似文献
140.
Summary The reactions of divalent nickel and copper salts with the Schiff base derived from 2-(2-aminophenyl)benzimidazole and benzaldehyde, L, yield complexes of general formulae [CuL2X2] (X=Cl, Br, or ClO4), [CuL(SO4)], [CuL(SO4)] · 4H2O, and NiLX2 (X=Cl, Br, or NCS).All the complexes have been characterized by elemental analyses, magnetic measurements, e.s.r. electronic and i.r. spectral studies. The results show that the Schiff base acts as bidentate ligand through the pyridine-like imine nitrogen of imidazole ring and the azomethine nitrogen. Tentative structures of the complexes are suggested. 相似文献