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排序方式: 共有167条查询结果,搜索用时 15 毫秒
1.
H. Surya Prakash Rao S. Senthilkumar K. Gopu Shaik Rafi 《Chemistry of Heterocyclic Compounds》2007,43(3):292-297
The microwave-mediated reaction of 4-aryl-4-oxobutanoic acids with benzylamines furnished 1-arylmethyl-3-[(E)-1-arylmethylidene]-5-phenyl-2,3-dihydro-1H-pyrrolones.
This result is in contract to the earlier report on this reaction conducted under neat conditions. Structures for the products
were assigned on the basis of spectral data and confirmed by independent synthesis.
__________
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, pp. 368–373, March, 2007. 相似文献
2.
Sadasivam Senthilkumar Sukhendu Nath Haridas Pal 《Photochemistry and photobiology》2004,80(1):104-111
Experimental results on various photophysical properties of coumarin‐30 (C30) dye, namely, Stokes' shift (Δv), fluorescence quantum yield (τf), fluorescence lifetime (τf), radiative rate constant (kf) and nonradiative rate constant (knr), as obtained using absorption and fluorescence measurements have been reported. Though in most of the solvents the properties of C30 show more or less linear correlation with the solvent polarity function, Δf= [(ε ‐ 1)/(2ε+ 1) ‐ (n2 ‐ 1)/ (2n2+ l)], they show unusual deviations in nonpolar solvents at one end and in high‐polarity protic solvents at the other end. From the solvent polarity and temperature effect on the photophysical properties of the dye, following inferences have been drawn: ( 1 ) in nonpolar solvents, the dye exists in a nonpolar structure, where its 7‐NEt2 substituent adopts a pyramidal configuration and the amino lone pair is out of resonance with the benzopyrone π cloud; ( 2 ) in medium to higher polarity solvents, the dye exists in a polar intra‐molecular charge transfer structure, where the 7‐NEt2 group and the 1,2‐benzopyrone moiety are in the same plane and the amino lone pair is in resonance with the benzopyrone π cloud; ( 3 ) in protic solvents, the dye‐solvent intermolecular hydrogen bonding influences the photophysical properties of the dye; and ( 4 ) in high‐polarity protic solvents, the excited C30 undergoes a new activation‐controlled nonradiative deexcitation process because of the involvement of a twisted intra‐molecular charge transfer (TICT) state. Contrary to most other TICT molecules, the activation barrier for this deexcitation process in C30 is observed to increase with solvent polarity. A rational for this unusual behavior has been given on the basis of the solvent polarity‐dependent stabilization and crossing of relevant electronic states and the relative propensity of interconversion among these states. 相似文献
3.
Senthilkumar K Grozema FC Guerra CF Bickelhaupt FM Siebbeles LD 《Journal of the American Chemical Society》2003,125(45):13658-13659
The effective energy of a positive charge when it is localized at a specific guanine nucleobase in DNA was calculated using density functional theory. The results demonstrate that the efficiency of a guanine to act as a hole-trap in DNA strongly depends on the nature of the flanking nucleobases. The presence of a pyrimidine base at the 3' position adjacent to a guanine significantly increases the localization energy of the positive charge. The calculated distributions of a positive charge in sequences of two or three adjacent guanines, flanked by other nucleobases, provide an explanation for experimental literature data on the site-selective oxidation of DNA. 相似文献
4.
This paper deals with the performance characterization of heat pipes using an aqueous solution of long chain alcohols like n-Butanol, n-Pentanol, n-Hexanol and n-Heptanol as working mediums. These solutions are called as self-rewetting fluids, since these fluid mixtures possess a non-linear dependence of the surface tension with temperature. A cylindrical heat pipe made up of copper with two layers of wrapped screen is used as a wick material and partially filled with the self-rewetting fluid water mixture and tested for its heat transport capability like thermal efficiency and thermal resistance at different inclinations and input power levels. A number of tests have been performed with heat pipes, filled with various aqueous solutions of alcohols with a concentration of 2?ml/l in de-ionized water (DI water) on volume basis. The results obtained for heat pipes using self rewetting fluids show improved performances, when compared to DI water heat pipes. 相似文献
5.
N. Senthilkumar Y. S. Somannavar Brajesh Kumar Sinha G. K. A. S. S. Narayan Ramesh Dandala 《合成通讯》2013,43(2):268-276
A simple synthetic route for active metabolites of carvedilol is reported. The metabolites 4′-hydroxycarvedilol and 5′-hydroxycarvedilol have exhibited high activity for β-blockade. We have disclosed syntheses of 4′-hydroxycarvedilol and 5′-hydroxycarvedilol from commercially available vanillin and isovanillin, respectively. 相似文献
6.
Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies
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Krishnamoorthy Shanmugaraj Palanivel Umadevi Lakshmipathi Senthilkumar Malaichamy Ilanchelian 《Photochemistry and photobiology》2017,93(4):1043-1056
The nature of binding mechanism of toluidine blue O (TBO) with chicken egg white lysozyme was studied comprehensively by various spectroscopic and computational methods. Both steady state and time‐resolved fluorescence studies unambiguously point to the prevalence of static quenching mechanism in lysozyme–TBO system. Thermodynamic parameters revealed that the association of TBO with lysozyme was a spontaneous process in which hydrophobic and hydrogen bond interactions played a pivotal role in the binding process. The secondary and tertiary conformational changes of lysozyme in the presence of TBO were unraveled using absorption, Fourier transform infrared spectroscopy (FT‐IR) and circular dichroism (CD) techniques. Molecular docking studies of lysozyme–TBO system substantiated the findings of site marker experiment and revealed TBO adjacent to Trp‐63 and Trp‐108 residues of lysozyme. Molecular dynamics (MD) simulation studies of lysozyme–TBO system indicate a stable and effective complexation of TBO with lysozyme. It is hoped that the results presented here will enable further understanding of TBO toxicity. 相似文献
7.
The hydrogen bonding pattern in complexes of the type [M2+(H2O)6](dmax)2 (M = Mn, Ni, Co, Zn, Cd, Hdmax = 1,3-dimethyl-8-azaxanthine), [M2+(H2O)4(py)2](dmax)2 (M = Mn, Co, Zn, Cd, py = pyridine) and [M2+(dmax)2(H2O)2(py)2]·2H2O (M = Ni, Cu) were studied by ab initio (MP2/LANL2DZ//B3LYP/LANL2DZ) and density functional theory methods (B3LYP/LANL2DZ, B3LYP/6-31G∗∗ and B3PW91/6-31G∗∗). The investigation includes a variety of theoretical analyses, which include interaction energy, many body analyses, electron density analysis, topological analysis, Mulliken atomic charges, natural atomic charges and harmonic vibrational analysis. The geometrical parameters and vibrational frequencies of dmax (the mono anion of 1,3-dimethyl-8-azaxanthine), [M2+(H2O)6] (M = Mn, Ni, Co, Zn, Cd), [M2+(H2O)4·(py)2] (M = Mn, Co, Zn, Cd) and the complexes, calculated by the theoretical methods, were compared with the recent X-ray crystallographic results and it was observed that the results are found to agree well with the crystallographic results. The present calculations provide an important physicochemical insight into metal cations with 1,3-dimethyl-8-azaxanthine. The results also reveal the active role of coordinated water molecules in modulating the binding of the cation through a specific network of hydrogen bonds. The topology of the motifs generated by these hydrogen bonds has been characterized, adapting to the second coordination sphere concepts usually applied to the first (monodentate, chelate, and bridge) coordination sphere. The optimized structures of the Cd2+, Zn2+ and Cu2+ complexes further interact among themselves in a less tight fashion to generate three dimensional structures (a tape-like hydrogen bond network). Finally these tape-like hydrogen bond network were optimized using the B3LYP/LANL2DZ basis set. 相似文献
8.
9.
Effect of Temperature and Discharge Rate on Electrochemical Performance of Fiber Nickel–Cadmium Cell
Senthilkumar M. Satyavani T. V. S. L. Raman M. Venkat Sahoo P. K. Kumar A. Srinivas 《Russian Journal of Electrochemistry》2022,58(1):43-49
Russian Journal of Electrochemistry - The effect of temperature and discharge rate on the discharge capacity of nickel–cadmium (Ni?Cd) cell is investigated quantitatively. Ni–Cd... 相似文献
10.
A theoretical study on the reaction mechanism of methyl salicylate (MeSA), a green leaf volatile organic compound with OH radical and ozone, has been carried out using density functional theory methods using B3LYP, M06‐2X and MPW1K functionals with 6‐311++G(d,p) basis set. The atmospheric degradation pathways of MeSA with OH radical are studied under two different pathways, viz. H‐atom abstraction and electrophilic addition of OH radical. The hydrogen abstraction from –OH group is found to be the dominant reaction channel with small barrier height. Likewise, the electrophilic addition of OH radicals at the para position of MeSA is found to be favourable rather than the ortho and meta positions because of the small barrier height. However, the reaction of MeSA with respect to the addition of O3 is initiated only through the cycloaddition to the C?C bond, resulting in primary ozonide. The Arrhenius plot for most of the addition reaction shows positive temperature dependence, while for the abstraction reaction, it exhibits negative temperature dependence over the temperature range of 278–350 K. The calculated theoretical rate constants are in good agreement with available experimental data. Overall, the addition of both OH radical and ozone possesses ability to degrade MeSA, but slower when compared with the Cl radical. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献