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21.
We used variationally improved perturbation theory (VIPT) in calculating the slope and curvature of Isgur-Wise (I-W) function
with the Cornell potential −$
\frac{{4\alpha _s }}
{{3r}}
$
\frac{{4\alpha _s }}
{{3r}}
+br + c instead of the usual stationary state perturbation theory as done earlier. We used −(4α
s
/3r), i.e. the Coulombic potential, as the parent and the linear one, i.e. br+c as the perturbed potential in the theory and calculated the slope and curvature of Isgur-Wise function including three states
in the summation involved in the first-order correction to wave function in the method. 相似文献
22.
The diastereoselective synthesis of the macrolactone core of amphidinolide W was successfully accomplished using Evans’ asymmetric alkylation, Aldol reaction, Julia-Kocienski olefination, and Kita’s macrocyclization protocol. 相似文献
23.
Augustinus J. M. Sweere Bhaskar Patham Vijayakumar Sugur Jan‐Willem Handgraaf 《Macromolecular theory and simulations》2020,29(5)
State‐of‐the‐art multiscale computational chemistry simulations is employed to predict diffusivity of small gaseous molecules in a generic polyphenylene ether (PPE). The diffusivities are obtained from trajectory analysis of gaseous molecules in molecular dynamics simulations using coarse‐grained dissipative particle dynamics (DPD) simulations to design the amorphous starting structure. Required intra‐ and intermolecular parameters of the DPD simulations are automatically generated using the automated fragmentation and parametrization protocol. A comparison of calculated diffusion coefficients with experimental data for five gaseous molecules in PPE shows adequate accuracy of computational‐chemistry‐based approaches in the prediction of diffusion coefficients. These estimates, validated against measurements reported in the literature, serve as proof of concept for applicability of these new multiscale modeling strategies for complex polymers with aromatic backbones. 相似文献
24.
Two silylene‐spaced ((E)‐vinylsilyl)anthracene‐dipyrromethane dyads have been designed and synthesized by RhCl(PPh3)3‐catalyzed hydrosilylation reactions of 5‐methyl‐5′‐(ethynylaryl)dipyrromethanes with (9‐Anthryl)‐dimethylsilane. The complexation studies of dyads toward different anions have also been performed, which reveal that dyads exhibit a highly selective response towards fluoride anion attributable to both hydrogen‐bonding and pentacoordination phenomena. This dual‐mode fluoride recognition event is unprecedented and may pave the way for future developments in the areas of porphyrinoids, organosilicon, polymer, and supramolecular chemistry. 相似文献
25.
G-quadruplexes (G4) are the most actively studied non-canonical secondary structures formed by contiguous repeats of guanines in DNA or RNA strands. Small molecule mediated targeting of G-quadruplexes has emerged as an attractive tool for visualization and stabilization of these structures inside the cell. Limited number of DNA and RNA G4-selective assays have been reported for primary ligand screening. A combination of fluorescence spectroscopy, AFM, CD, PAGE, and confocal microscopy have been used to assess a dimeric carbocyanine dye B6,5 for screening G4-binding ligands in vitro and in cellulo. The dye B6,5 interacts with physiologically relevant DNA and RNA G4 structures, resulting in fluorescence enhancement of the molecule as an in vitro readout for G4 selectivity. Interaction of the dye with G4 is accompanied by quadruplex stabilization that extends its use in primary screening of G4 specific ligands. The molecule is cell permeable and enables visualization of quadruplex dominated cellular regions of nucleoli using confocal microscopy. The dye is displaced by quarfloxin in live cells. The dye B6,5 shows remarkable duplex to quadruplex selectivity in vitro along with ligand-like stabilization of DNA G4 structures. Cell permeability and response to RNA G4 structures project the dye with interesting theranostic potential. Our results validate that B6,5 can serve the dual purpose of visualization of DNA and RNA G4 structures and screening of G4 specific ligands, and adds to the limited number of probes with such potential. 相似文献
26.
J.S. Yadav B.V.Subba Reddy B. Padmavani Ch. Venugopal A.Bhaskar Rao 《Tetrahedron letters》2007,48(26):4631-4633
Enzymatic kinetic resolution of (±)-hydroxytetrahydropyrans has been achieved for the first time by means of lipase-mediated transesterification to afford optically active (2S,4R)-tetrahydropyranyl acetates and (2R,4S)-tetrahydropyranols in excellent yields with high enantioselectivity. Absolute configurations of the tetrahydropyranyl acetates were assigned as (S) by chemical correlation. 相似文献
27.
β-Cyclodextrin-polyurethane polymer as solid phase extraction material for the analysis of carcinogenic aromatic amines 总被引:1,自引:0,他引:1
β-Cyclodextrin-polyurethane (β-CDPU) polymer was synthesized by the reaction of β-cyclodextrin with hexamethylene diisocyanate in dry dimethylformamide and used as a sorbent for the solid phase extraction (SPE) of carcinogenic aromatic amines from water. The polymers were characterized by Fourier transform infrared spectroscopy, thermogravimetric analysis, differential scanning calorimetry and particle size analysis. The separation and quantification was performed by Liquid chromatography with RP-C18 column and diode array detection using standard arylamines for quantification. When compared with commercially available sorbents, β-CDPU gave better recovery for the aromatic amines. From the variation of pH of the extractant from 4.0 to 8.5 recovery was highest at pH 8.5. The breakthrough volume has been ascertained to be 100 ml for 200 mg of the resin. The new SPE material offers better recovery and estimation of banned arylamines. 相似文献
28.
Thallada Bhaskar Kazuya Murai Toshiki Matsui Mihai Adrian Brebu Md. Azhar Uddin Akinori Muto Yusaku Sakata Katsuhide Murata 《Journal of Analytical and Applied Pyrolysis》2003,70(2):369-381
The thermal degradation of acrylonitrile-butadiene-styrene copolymer (ABS-Br; 10 g) containing brominated flame retardant (Br: 9.59 wt.%) was carried out at 450 °C using a semi batch operation using two different temperature programs. The heating rate was found to affect the quality of the degradation oil and yield of products (liquid, gas and residue). Data on the effect of the temperature program on the accumulation of liquid products was presented. It was found that the majority of the bromine was concentrated in the carbon residue and while majority of the nitrogen accumulates in the liquid products irrespective of degradation mode. The use of a one step constant heating rate process (I) produced a higher liquid yield (39%), than a two step process (29%). Differences were also noted in the Br and N contained in the liquids produced by the two processes. 相似文献
29.
Venkatapuram Padmavathi Mudigonda Rajagopala Sarma Adivireddy Padmaja Dandu Bhaskar Reddy 《Journal of heterocyclic chemistry》2003,40(5):933-937
Novel 2‐pyrazolines were obtained by the cycloaddition of diazomethane to bis(arylsulfonylethenyl)‐sulfones ( 3 ) and 1‐arylsulfonyl‐2‐styrylsulfonylethenes (7). Dehydrogenation of 2‐pyrazolines with chloranil gave pyrazoles. 相似文献
30.
Graham LA Fout AR Kuehne KR White JL Mookherji B Marks FM Yap GP Zakharov LN Rheingold AL Rabinovich D 《Dalton transactions (Cambridge, England : 2003)》2005,(1):171-180
The manganese(I) tricarbonyl complexes (Bm(R))Mn(CO)3(R = Me, Bz, But, p-Tol) and (PhBmMe)Mn(CO)3, the first bis(mercaptoimidazolyl)borate derivatives for this metal, have been readily prepared and fully characterized. In particular, the presence of three-center-two-electron Mn...H-B interactions in these species, both in solution and in the solid state, has been investigated using a combination of IR and NMR spectroscopies and, in the case of the methyl-, tert-butyl- and para-tolyl-substituted derivatives, by X-ray crystallography. To complement these synthetic and structural studies, the tris(mercaptoimidazolyl)borate complexes (TmMe)Mn(CO)3(R = Me, Bz, But, p-Tol) and (PhTm(Me))Mn(CO)3, as well as the related pyrazolylbis(mercaptoimidazolyl)borate (pzBmMe)Mn(CO)3, have also been synthesized and characterized by a combination of analytical and spectroscopic techniques. 相似文献