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81.
Hydrothermal treatment of a mixture of ethylene diamine, phosphoric acid and citric acid under ambient pressure generates fluorescent carbon dots that are co-doped with phosphorus and nitrogen. These have features such as (a) both green fluorescence (peaking at 430 nm; 30% quantum yield) and red fluorescence (peaking at 500 nm, quantum yield 78%), (b) wavelength-dependent emission peaks, and (c) insensitivity to changes of pH values, dot concentration and ionic strength. The C-dots are useful for both fluorescent (FL) and photoacoustic (PA) imaging of living tissue. PA imaging warrants better spatial resolution and allows deeper tissues to be imaged compared to most optical imaging techniques. It is essential to assign a photoacoustic contrast agent as most of the diseases do not show a natural photoacoustic contrast in their early stage. The dually emitting C-dots are shown to be a useful contrast agent for PA and FL imaging of mice tumors. Intravenous administration of the C-dots resulted in strong signals in both PA and FL imaging. 相似文献
82.
Indrani Mitra Partha Pratim Roy Supratik Kar Probir Kumar Ojha Kunal Roy 《Journal of Chemometrics》2010,24(1):22-33
Validation is a crucial aspect for quantitative structure–activity relationship (QSAR) model development. External validation is considered, in general, as the most conclusive proof of predictive capacity of a QSAR model. In the absence of truly external data set, external validation is usually performed on test set compounds, which are members of the original data set but not used in model development exercise. In the case of small data sets, QSAR researchers experience problem in model development due to the fact that the developed models may be less reliable on account of the small number of training set compounds and such models may also show poor external predictability because the models may not have captured all necessary features required for the particular structure–activity relationships. The present paper attempts to show that ‘true r(LOO)’ statistic calculated based on the model derived from the undivided data set with application of variable selection strategy at each cycle of leave‐one‐out (LOO) validation may reflect external validation characteristics of the developed model thus obviating the requirement of splitting of the data set into training and test sets. This approach may be helpful in the case of small data sets as it uses all available data for model development and validation thus making the resulting model more reliable. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
83.
We have investigated the effects of screened Coulomb (Yukawa) potentials on the bound 1,3D states and the doubly excited 1,3 De resonance states of helium atom using highly correlated exponential basis functions. The Density of resonance states are calculated using stabilization method. Highly correlated exponential basis functions are used to consider the correlation effect between the charged particles. A total of 18 resonances (nine each for 1 De and 3 De states) below the n = 2 He + threshold has been calculated. For each spin states, this includes four members in the 2pnp series, three members in the 2snd series, and two members in 2pnf series. The resonance energies and widths for various screening parameters ranging from infinity to a small value for these 1,3 De resonance states are reported along with the bound‐excited 1s3d 1,3 D state energies. Overall behavior of the spectral profile of 1s3d 1D state of helium atom due to electron‐electron and electron‐nucleus screening are also presented. Accurate resonance energies and widths are also reported for He in vacuum. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 相似文献
84.
Ab initio and density functional theory calculations are used to monitor the process wherein a OH· radical is allowed to approach the various CH groups of a Leu dipeptide, with its CH(2)CH(CH(3))(2) side chain. After forming an encounter complex, the OH· abstracts the pertinent H atom, and the resulting HOH is then dissociated from the complex. The energy barriers for H· abstraction from the β, γ, and δ CH groups are all less than 8 kcal/mol, but a significantly higher barrier is computed for the C(α)H removal. This higher barrier is the result of the strong H-bonds formed in the encounter complex between the OH· and the NH and C═O groups of the peptide units that surround the C(α) atom. This low-energy complex represents a kinetic trap which raises the energy needed to surmount the ensuing H· transfer barrier. 相似文献
85.
Shubha Pandey Jyotsna R. Kar Amir Azam Siddharth Pandey H. M. Chawla 《Journal of solution chemistry》2010,39(1):107-120
Long chain calix[4]arene ethers have been examined for aggregation in nonaqueous solvents by using UV-vis molecular absorbance
spectroscopy. It has been observed that tetraalkylated (alkyl = hexadecyl and octadecyl, respectively) calix[4]arene ethers
tend to aggregate in chloroform and tetrahydrofuran, possibly via π–π stacking interactions of the phenyl moieties, and the aggregation process appears to be facilitated by the alkyl chains.
The analogous dialkylated compounds do not show any self-aggregation, plausibly due to strong hydrogen bonding between the
–OH and the –O– of calix aryl ether which seems to disrupt the aggregation process. Addition of the anionic surfactant sodium
dodecylsulfate (SDS) appears to hinder the aggregation process in nonpolar chloroform but the same surfactant facilitates
aggregation in the polar tetrahydrofuran. The cationic surfactant (cetyltrimethyl ammonium bromide) and the nonionic surfactant
(Brij-35) have no effect on this aggregation process. Unexpectedly, SDS induces aggregation of dialkylated calix[4]arene ethers
in chloroform. It has been observed that the aggregated form of the tetraalkylated calix[4]arene ethers tend to increase the
dimerization efficiency of cationic dyes (pinacyanol chloride and methylene blue) in chloroform. 相似文献
86.
Kinsuk Das Tarak Nath Mandal Somnath Roy Samik Gupta Anil Kumar Barik Partha Mitra Arnold L. Rheingold Susanta Kumar Kar 《Polyhedron》2010
The varying coordination modes of the title ligand, L [5-methyl-1-(pyridin-2-yl)-N′-[pyridin-2-ylmethylidene]pyrazole-3-carbohydrazide] towards the different metal centers is reported by preparation and characterization of Cu(II), Zn(II) and Cd(II) complexes, [Cu(L)NO3.H2O](NO3) (1) [Zn(L)2](ClO4)2·2DMF (2) and [Cd(L)(I)2] (3) respectively. In 1, the neutral ligand serves as tetradentate 4 N donor where both pyridine and pyrazole nitrogen atoms of pyridyl–pyrazole part are coordinatively active, leaving the carbonyl oxygen of the carbohydrazide part inactive. The same pyridine and pyrazole N atoms remain abstained from the coordination process towards the Zn(II) and Cd(II) metal centers. For 2 and 3 the ligand behaves as a tridentate NNO donor where the two nitrogen atoms come from azomethine, pyridine of pyridine-2-carbaldehyde parts and O from carbonyl oxygen atoms (carbohydrazide part). The complex 1 and 2 are distorted octahedral while complex 3 adopts distorted square pyramidal geometry. All the complexes are X-ray crystallographically characterized. 相似文献
87.
A simple, rapid, and solvent-free method for quantitative determination of benzene, toluene, and Xylene in exposed Drosophila larvae was developed using headspace solid-phase microextraction (HS-SPME) coupled to GC/MS. Larvae fed on standard Drosophila food mixed with benzene, toluene, and Xylene for 48 h were homogenized in Milli-Q water. Extraction of benzene, toluene, and Xylene was performed at 65 degrees C for 30 min on the SPME fiber (silica-fused). Subsequently, the fiber was desorbed in the GC injection port, followed by GC/MS analysis in the selected-ion monitoring mode. An external calibration curve was used for the quantification of benzene, toluene, and Xylene in the exposed organism. Recoveries were in the range of 78-82% (intraday) and 76-81% (interday) in larvae, and 91-96% (intraday) and 87-92% (interday) in the diet. LOD with an S/N of 3:1 and LOQ with an S/N of 10:1 were in the range of 0.01-0.023 and 0.034-0.077 microg/L, respectively. Percent RSD values for benzene, toluene, and Xylene were in the range of 0.50-0.81 (intraday) and 0.89-1.23 (interday) for retention time, and 2.16--3.85 (intraday) and 2.99-4.95 (interday) for peak concentration, showing good repeatability. This method was sensitive enough to quantitate benzene, toluene, and Xylene in small exposed organisms like Drosophila larvae. The SPME/GC/MS method developed may have wider applications in various in vivo toxicological studies. 相似文献
88.
Gautam Prasanna Kar Anirban Karmakar Jubaraj B. Baruah 《Journal of chemical crystallography》2010,40(8):702-706
Abstract
Crystal structures of two bis-phenols namely bis-(3,5-dimethyl-2-hydroxyphenyl)(3-amino phenyl)methane 1 and bis-(3,5-dimethyl-4-hydroxyphenyl)(3-aminophenyl) methane 2 are determined. The compound 1 crystallises in monoclinic P21/c with a = 12.2579(16) ?, b = 16.0906(19) ?, c = 10.6664(13) ?, β = 115.417(7)°, V = 1900.2(4) ?3 whereas 2 crystallizes in monoclinic C2/c, a = 9.2538(2) ?, b = 18.6579(4) ?, c = 23.2725(5) ?, β = 98.796(2)°, V = 3970.89(15) ?3. The crystal lattice of both the compounds shows presence of N–H···π interactions but no O–H···π interactions. 相似文献89.
The interaction of dislocations with copper-enriched precipitates in the matrix of body-centered cubic iron has been investigated
by the molecular dynamics method. It has been shown that dislocations stimulate the development of a phase instability of
body-centered cubic copper precipitates in a specific range of their sizes. This process is accompanied by the pinning of
dislocations by precipitates and makes a significant contribution to strengthening. The results obtained provide an adequate
explanation for the observed dependence of the strengthening in the Fe-Cu system on the precipitate size. 相似文献
90.
Dipsikha Bhattacharya Sumanta K. Sahu Indranil Banerjee Manasmita Das Debashish Mishra Tapas K. Maiti Panchanan Pramanik 《Journal of nanoparticle research》2011,13(9):4173-4188
In this article, we report the design and synthesis of a series of well-dispersed superparamagnetic iron oxide nanoparticles
(SPIONs) using chitosan as a surface modifying agent to develop a potential T
2 contrast probe for magnetic resonance imaging (MRI). The amine, carboxyl, hydroxyl, and thiol functionalities were introduced
on chitosan-coated magnetic probe via simple reactions with small reactive organic molecules to afford a series of biofunctionalized
nanoparticles. Physico-chemical characterizations of these functionalized nanoparticles were performed by TEM, XRD, DLS, FTIR,
and VSM. The colloidal stability of these functionalized iron oxide nanoparticles was investigated in presence of phosphate
buffer saline, high salt concentrations and different cell media for 1 week. MRI analysis of human cervical carcinoma (HeLa)
cell lines treated with nanoparticles elucidated that the amine-functionalized nanoparticles exhibited higher amount of signal
darkening and lower T
2 relaxation in comparison to the others. The cellular internalization efficacy of these functionalized SPIONs was also investigated
with HeLa cancer cell line by magnetically activated cell sorting (MACS) and fluorescence microscopy and results established
selectively higher internalization efficacy of amine-functionalized nanoparticles to cancer cells. These positive attributes
demonstrated that these nanoconjugates can be used as a promising platform for further in vitro and in vivo biological evaluations. 相似文献