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221.
Basak SC Natarajan R Nowak W Miszta P Klun JA 《SAR and QSAR in environmental research》2007,18(3-4):237-250
2-(2-Hydroxyethyl)-1-piperidinecarboxylic acid 1-methylpropyl ester (Picaridin), and 1-(cyclohex-3-ene-1-ylcarbonyl)-2-methylpiperidine (AI3-37220; 220) are alternatives to DEET (N,N-diethyl-3-methylbenzamide), the most popular mosquito repellent. Picaridin and AI3-37220 exhibit polychiral diastereoisomerism and each has four diastereoisomers due to the presence of two asymmetric centers in their molecules. The diastereoisomers of these compounds have differing degrees of mosquito-repellent activity according to quantitative behavioral assays conducted at the United States Department of Agriculture. An insight into the stereochemical requirements for repellency is of great importance in the development of better repellents. Molecular overlay of the optimized geometries of the diastereoisomers was considered as a novel tool for Stereochemical Structure-Activity Relationship (SSAR) modeling. An earlier study using molecular mechanics (MM2) optimized geometries showed good promise. In continuation of this effort and to overcome certain defects in using MM2 geometries, a hierarchical overlay approach was developed. In this method geometry of the low energy conformer of each diastereoisomer was optimized using: the following quantum chemical methods in a graduated manner: (a) semiempirical AM1, (b) Hartree Fock (STO3G, 3-21G, 6-31G, and 6-311G), and (c) Density Functional Theory (B3LYP/6-31G, B3LYP/6-311G). The optimized geometries of different diastereoisomers were overlaid in various user defined combinations to calculate the root mean square distances (RMSD) of the overlaid structures. The RMSD with respect to the most active diastereoisomer (220SS) were found to have a strong relationship with biological potency. Common motifs in shapes and molecular surfaces that are probably critical for effective repellent activity were identified. The hierarchical approach gave valuable information on the quantum chemical level (basis set) at which optimization must be carried out to get the correct order of repellency of the diastereoisomers of Picaridin and 220. 相似文献
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H. P. Bhunia R. N. Jana A. Basak S. Lenka G. B. Nando 《Journal of polymer science. Part A, Polymer chemistry》1998,36(3):391-400
A novel thermoplastic polyurethane was prepared from cardanol, a renewable resource and a waste of the cashew industry. Cardanol was recovered from cashew nut shell liquid (CNSL) by double vacuum distillation. It was characterized by CHN analysis and IR, 1H-NMR, and 13C-NMR spectroscopy techniques. Cardanol is a meta-substituted long chain phenol. The long aliphatic chain unit substituent was found to be a monoene. The monomer, 4-[(4-hydroxy-2-pentadecenylphenyl)diazenyl]phenol was prepared from cardanol. It was a dihydroxy compound as characterized by CHN analyzer, UV, and 1H-NMR spectroscopy. The polyurethane was synthesized from this dihydroxy compound by the treatment with 4,4′-diphenylmethane diisocyanate (MDI) in dimethylformamide (DMF) solvent at 80–90°C under nitrogen atmosphere. The polymer was characterized by 1H-NMR, FTIR, and UV spectroscopy. The elemental analysis was done for determining the percentage content of C, H, and N, and the intrinsic viscosity [η] of polymer showed 1.85 dL/gm. Thermogravimetric investigations (TGA) of the cardanol, the dihydroxy compound, and the polyurethane were performed to study their decomposition. The semicrystalline nature of the PU was confirmed by differential scanning calorimetry (DSC) and dynamic mechanical thermal analyzer (DMTA). The wide-angle X-ray diffraction (WAXS) study of PU shew a broad amorphous halo indicative of absence of crystallinity in the polymer, which has been explained as due to strong hydrogen bonding in the hard phase. PU may possibly be useful as a telecommunication and as a nonlinear optical material. © 1998 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 36 : 391–400, 1998 相似文献
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Natural convection in a fluid saturated porous medium has been numerically investigated using a generalized non-Darcy approach.
The governing equations are solved by using Finite Volume approach. First order upwind scheme is employed for convective formulation
and SIMPLE algorithm for pressure velocity coupling. Numerical results are presented to study the influence of parameters
such as Rayleigh number (106 ≤Ra ≤108), Darcy number (10−5 ≤ Da ≤ 10−2), porosity (0.4 ≤ ɛ ≤ 0.9) and Prandtl number (0.01 ≤ Pr ≤ 10) on the flow behavior and heat transfer. By combining the method of matched asymptotic expansions with computational
fluid dynamics (CFD), so called asymptotic computational fluid dynamics (ACFD) technique has been employed to generate correlation
for average Nusselt number. The technique is found to be an attractive option for generating correlation and also in the analysis
of natural convection in porous medium over a fairly wide range of parameters with fewer simulations for numerical solutions. 相似文献
226.
Osmane Camara Anamul H. Mir Krzysztof Dzieciol Graeme Greaves Shibabrata Basak Hans Kungl Matteo Bosi Luca Seravalli Steve E. Donnelly Rüdiger A. Eichel Jonathan A. Hinks 《Particle & Particle Systems Characterization》2021,38(12):2100154
Once nanomaterials have been synthesized, inducing further structural modifications is challenging. However, being able to do so in a controlled manner is crucial. In this context, germanium nanowires are irradiated in situ within a transmission electron microscope (TEM) by a 300 keV xenon ion beam at temperatures ranging from room temperature (RT) to 500 °C. The ion irradiation is performed in situ and the evolution of nanowires during irradiation is monitored. At 300 °C and below, where the temperature is low enough to allow amorphization, the ion beam causes the formation of nanostructures within the nanowires. Formation of nanopores and swelling of nanowires is observed for a very low fluence of 2.2 × 1014 and up to 4.2 × 1015 ions cm−2. At higher fluences, the thickness of the nanowires decreases, the nanowires lose their wire-like cylindrical shape and the nanostructuring caused by the ion beam becomes more complex. The nanostructures are observed to be stable upon crystallization when the nanowires are annealed at 530 °C. Furthermore, in situ imaging allows the growth of nanopores during irradiation to be followed at RT and at 300 °C providing valuable insights into the mechanism responsible for the nanostructuring. 相似文献
227.
Yakarsonmez Sinem Danis Ozkan Mutlu Ozal Topuzogullari Murat Sariyer Emrah Yuce-Dursun Basak Turgut-Balik Dilek 《Molecular diversity》2020,24(4):1149-1164
Molecular Diversity - In this study, the inhibition potential of 3- and 4-arylcoumarin derivatives on Theileria annulata enolase (TaENO) was assessed for the first time in the literature. Firstly,... 相似文献
228.
Damian Antoniak Bartosz Pałuba Tymoteusz Basak Dr. Kacper Błaziak Dr. Michał Barbasiewicz 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(46):e202201153
Alkylation of nitroarenes via Vicarious Nucleophilic Substitution (VNS) was tested experimentally and modelled with DFT calculations. Mechanistic studies reveal intrinsic differences between reactions of archetypal carbanion precursor PhSO2CH2Cl, and alkyl phenyl sulfones, in which benzenesulfinate acts as a leaving group. Accordingly, for the latter precursors steric hindrance develops at the β-elimination step, that raises energy barrier and results in the formation of byproducts. 相似文献
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Meccanica - The problem of a moving semi-infinite crack between two bonded dissimilar isotropic strips has been considered. The mixed boundary value problem has been reduced to a standard... 相似文献