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排序方式: 共有461条查询结果,搜索用时 15 毫秒
71.
Kristof Van Hecke Vu Thi Ngan Peter Nockemann Ben Thijs Minh Tho Nguyen Koen Binnemans Luc Van Meervelt 《Journal of Molecular Structure》2008,885(1-3):97-103
The structure of one tautomer (amine form) of cyano-carbamimidic acid ethyl ester or (amino-ethoxy-methylidene)aminoformonitrile (CAS: 13947-84-7) was determined by single crystal X-ray diffraction. Ab initio quantum chemical calculations at the B3LYP, MP2 and G3 levels were performed to investigate the stability and the formation of the different tautomers and conformers. The calculations indicate that the amine form is the more stable tautomer, showing a high degree of electron conjugation. The most stable amine conformer located by the calculations corresponds to the crystallized structure. On the contrary, in the less stable imine form, the conjugation is separated by a N2–C2 single bond. 相似文献
72.
Huan Wang Dr. Mahbod Morshedi Dr. Mahesh S. Kodikara Dr. Yovan de Coene Prof. Koen Clays Prof. Chi Zhang Prof. Mark G. Humphrey 《Angewandte Chemie (International ed. in English)》2023,62(27):e202301754
Porphyrins are important macrocycles with applications in several areas including therapy, catalysis, and sensing. Strong nonlinear optical (NLO) responses are the key to fully exploiting the potential of these biocompatible molecules. We herein report that certain metal-alkynyl donor/nitro acceptor-functionalized porphyrins are attractive candidates for NLO applications. We show that specific examples exhibit record quadratic optical nonlinearity, exceptional two-photon absorption, and outstanding three-photon absorption, and we report the first porphyrins that exhibit four-photon absorption. The two-, three-, and four-photon absorption maxima are found at the corresponding multiples of linear absorption bands that time-dependent density functional theory assigns as admixtures of porphyrin-localized π*←π and donor-porphyrin to porphyrin-acceptor charge-transfer transitions. 相似文献
73.
Anna Szabó Rolando Pasquariello Pedro F. Costa Radmila Pavlovic Indi Geurs Koen Dewettinck Chris Vervaet Tiziana A. L. Brevini Fulvio Gandolfi Sandra Van Vlierberghe 《Macromolecular bioscience》2023,23(10):2300016
To provide prominent accessibility of fishmeal to the European population, the currently available, time- and cost-extensive feeding trials, which evaluate fish feed, should be replaced. The current paper reports on the development of a novel 3D culture platform, mimicking the microenvironment of the intestinal mucosa in vitro. The key requirements of the model include sufficient permeability for nutrients and medium-size marker molecules (equilibrium within 24 h), suitable mechanical properties (G' < 10 kPa), and close morphological similarity to the intestinal architecture. To enable processability with light-based 3D printing, a gelatin-methacryloyl-aminoethyl-methacrylate-based biomaterial ink is developed and combined with Tween 20 as porogen to ensure sufficient permeability. To assess the permeability properties of the hydrogels, a static diffusion setup is utilized, indicating that the hydrogel constructs are permeable for a medium size marker molecule (FITC-dextran 4 kg mol−1). Moreover, the mechanical evaluation through rheology evidence a physiologically relevant scaffold stiffness (G' = 4.83 ± 0.78 kPa). Digital light processing-based 3D printing of porogen-containing hydrogels results in the creation of constructs exhibiting a physiologically relevant microarchitecture as evidenced through cryo-scanning electron microscopy. Finally, the combination of the scaffolds with a novel rainbow trout (Oncorhynchus mykiss) intestinal epithelial cell line (RTdi-MI) evidence scaffold biocompatibility. 相似文献
74.
The ionization of 46 anabolic steroids has been studied. The absence of basic or acidic moieties in most of these analytes makes their direct ionization as [M + H]+ by atmospheric pressure interfaces difficult. The formation of adducts with different components of the mobile phase has been found to be an efficient way to ionize anabolic steroids by electrospray. Different mobile phases using methanol (MeOH) or acetonitrile as organic solvent and HCOOH, Na+ or NH4+ as additives have been tested to favor the adduct formation. A direct correlation between the chemical structure of the anabolic steroid and the possibility to ionize it in a particular chromatographic condition has been found. According to their ionization, anabolic steroids can be divided into seven different groups depending on both the nature and the relative position of their functional groups. The formation of different adducts such as [M + Na + MeOH]+ or [M + H + CH3 CN - H2O]+ is required in order to ionize some of these groups and the optimal mobile phase composition for each group of anabolic steroids is proposed. Despite the ionization limitations due to their chemical structure, most of tested anabolic steroids could be ionized using the adduct formation approach. 相似文献
75.
Deventer K Pozo OJ Van Eenoo P Delbeke FT 《Rapid communications in mass spectrometry : RCM》2007,21(18):3015-3023
A new screening procedure for 18 narcotics in urine for anti-doping purposes has been developed using liquid chromatography/triple quadrupole mass spectrometry (LC/MS). Electrospray ionization (ESI) was used as interface. Infusion experiments were performed for all substances to investigate their mass spectrometric behaviour in terms of selecting product specific ions. These product ions were then used to develop a tandem mass spectrometric method using selected reaction monitoring (SRM). For the LC/MS analysis, chromatography was performed on an octadecylsilane column. The total run time of the chromatographic method was 5.5 min. For the sample preparation prior to LC/MS analysis, the urine samples were liquid-liquid extracted at pH 9.5 after overnight enzymatic hydrolysis. Two extraction solvents were evaluated: dichloromethane/methanol 9/1 (v/v), which is currently used for the extraction of narcotics, and diethyl ether, used for the extraction of steroids. With diethyl ether the detection limits for all compounds ranged between 0.5 and 20 ng/mL and with the mixture containing dichloromethane the detection limits ranged between 0.5 and 10 ng/mL. Taking into account the minimum required performance limits of the World Anti-Doping Agency of 200 ng/mL for narcotics, diethyl ether can also be considered as extraction solvent for narcotics. Finally, the described method was applied to the analysis of urine samples previously found to contain narcotics by our routine gas chromatography/mass spectrometry (GC/MS) method. 相似文献
76.
Determination of polydimethylsiloxane-air partition coefficients using headspace sorptive extraction
Polydimethylsiloxane-air partition coefficients (K(PDMS-A)) were determined using direct headspace analysis and headspace sorptive extraction (HSSE) with polydimethylsiloxane-coated (PDMS) stir bars. The partition coefficients were investigated for three compounds, p-dichlorobenzene (PDCB), naphthalene and camphor, all of which sublimate at room temperature and find use as moth repellents. In order to determine the K(PDMS-A) values of these compounds, the air concentration and the concentration present on PDMS, both at equilibrium, were measured. The results indicate that PDMS-air partition coefficients are proportional to octanol-air partition coefficients. Thus, the latter could be used to estimate the extraction efficiency of PDMS for these compounds in air. Alternatively, octanol-air partition coefficients for organic compounds could be estimated from the PDMS-air partition coefficient values. As expected, the PDMS-air (or octanol-air) partition coefficient increased with decreasing temperature. Importantly, the partition coefficients determined at saturated vapor pressures were lower than the values determined at lower analyte concentrations, with the differences being greater for compounds with larger partition coefficients. Consequently, caution should be exercised when applying K(PDMS-A) values determined at high analyte concentrations to measurements at lower concentrations, especially when the partition coefficients are large. 相似文献
77.
Zrig S Koeckelberghs G Verbiest T Andrioletti B Rose E Persoons A Asselberghs I Clays K 《The Journal of organic chemistry》2007,72(15):5855-5858
The synthesis of a new series of Lambda-type, D-Pi-A regioregular oligothiophenes is described. The simultaneous presence of the chiral centers and the Lambda-type structure disfavored the formation of centro-symmetrical dimeric assemblies. Hence, enhanced first hyperpolarizabilities betaHRS were measured in comparison with those of the corresponding monomers. 相似文献
78.
Numerical computation of stability and detection of Hopf bifurcations of steady state solutions of delay differential equations 总被引:3,自引:0,他引:3
The characteristic equation of a system of delay differential equations (DDEs) is a nonlinear equation with infinitely many
zeros. The stability of a steady state solution of such a DDE system is determined by the number of zeros of this equation
with positive real part. We present a numerical algorithm to compute the rightmost, i.e., stability determining, zeros of
the characteristic equation. The algorithm is based on the application of subspace iteration on the time integration operator
of the system or its variational equations. The computed zeros provide insight into the system’s behaviour, can be used for
robust bifurcation detection and for efficient indirect calculation of bifurcation points.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
79.
Coe BJ Harris JA Brunschwig BS Asselberghs I Clays K Garín J Orduna J 《Journal of the American Chemical Society》2005,127(38):13399-13410
In this article, we describe a series of new complex salts in which electron-rich transition-metal centers are coordinated to three electron-accepting N-methyl/aryl-2,2':4,4' ':4',4' '-quaterpyridinium ligands. These complexes contain either Ru(II) or Fe(II) ions and have been characterized by using various techniques, including electronic absorption spectroscopy and cyclic voltammetry. Molecular quadratic nonlinear optical (NLO) responses beta have been determined by using hyper-Rayleigh scattering at 800 nm and also via Stark (electroabsorption) spectroscopic studies on the intense, visible d --> pi* metal-to-ligand charge-transfer bands. The latter experiments reveal that these putatively octupolar D(3) chromophores exhibit two substantial components of the beta tensor which are associated with transitions to dipolar excited states. Computations involving time-dependent density-functional theory and the finite field method serve to further illuminate the electronic structures and associated linear and NLO properties of the new chromophoric salts. 相似文献
80.
Koen Thas 《Designs, Codes and Cryptography》2002,25(3):247-253
Suppose
is a generalized quadrangle (GQ) of order
, with a regular point. Then there is a net which arises from this regular point. We prove that if such a net has a proper subnet with the same degree as the net, then it must be an affine plane of order t. Also, this affine plane induces a proper subquadrangle of order t containing the regular point, and we necessarily have that
. This result has many applications, of which we give one example. Suppose
is an elation generalized quadrangle (EGQ) of order
, with elation point p. Then
is called a skew translation generalized quadrangle (STGQ) with base-point p if there is a full group of symmetries about p of order t which is contained in the elation group. We show that a GQ
of order s is an STGQ with base-point p if and only if p is an elation point which is regular. 相似文献