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51.
Two new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine ( 5 ) and pyridoindolenine ( 6 ) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV-Vis absorption properties in the Soret band region. The theoretical second-order nonlinear optical property, electric dipole moment (μ), dispersion-free dipole polarizability (α) and first hyper-polarizability values were calculated by density functional theory and time dependent density functional theory. The ab-initio quantum mechanical calculation by time-dependent Hartree-Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second-order, static, and dynamic third-order (γ) hyper-polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single-photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes.  相似文献   
52.
53.
Boron carbonitride (BCN) films have been synthesized on Si(1 0 0) substrate by radio frequency plasma enhanced chemical vapor deposition using tris-(dimethylamino)borane (TDMAB) as a precursor. The deposition was performed at the different RF powers of 400-800 W, at the working pressure of 2×10−1 Torr. The formation of the sp2-bonded BCN phase was confirmed by Fourier transform infrared spectroscopy. X-ray photoelectron spectroscopy measurements showed that B atoms were bonded to C and N atoms to form the BCN atomic hybrid configurations with the chemical compositions of B52C12N36 (sample 1; prepared at the RF power of 400 W), B52C10N38 (sample 2; at 500 W) and B46C18N36 (sample 3; at 800 W), respectively. Near-edge X-ray absorption fine structure (NEXAFS) measurements indicated that B atoms were bonded not only to N atoms but also to C atoms to form various configurations of sp2-BCN atomic hybrids. The polarization dependence of NEXAFS suggested that the predominant hybrid configuration of sp2-BCN films oriented in the direction perpendicular to the Si substrate.  相似文献   
54.
In thiswork,we present two new(3+1)‐dimensional nonlinear equationswith Korteweg‐de Vries equation constituting its main part. We show that the dispersive relation is distinct for each model, whereas the phase shift remains the same. We determine multiple solitons solutions, with distinct physical structures, for each established equation. The architectures of the simplified Hirota's method is implemented in this paper. The constraint conditions that fall out which must remain valid in order for themultiple solitons to exist are derived.Copyright © 2015 John Wiley & Sons, Ltd.  相似文献   
55.
Laser induced bending of steel sheet is carried out and thermal stress developed in the heated region is examined. Temperature and stress fields are predicted using the finite element model. The microstructural changes in the melted region are investigated through scanning electron microscope, energy dispersive spectroscopy and X-ray diffraction. The residual stress developed at the surface vicinity of the laser treated region is measured using the X-ray diffraction technique, which is then compared with its counterpart predicted from the simulations. It is found that the residual stress at the surface vicinity is compressive and the prediction of the residual stress agrees well with that obtained from the X-ray diffraction technique. In addition, surface temperature predictions are in good agreement with the thermocouple data. The laser treated region is free from major cracks and large cavities.  相似文献   
56.
This study aimed to evaluate the effects of ultrasound on Lactobacillus fermentum BT 8633 in parent and subsequent passages based on their growth and isoflavone bioconversion activities in biotin-supplemented soymilk. The treated cells were also assessed for impact of ultrasound on probiotic properties. The growth of ultrasonicated parent cells increased (P < 0.05) by 3.23-9.14% compared to that of the control during fermentation in biotin-soymilk. This was also associated with enhanced intracellular and extracellular (8.4-17.0% and 16.7-49.2%, respectively; P < 0.05) β-glucosidase specific activity, leading to increased bioconversion of isoflavones glucosides to aglycones during fermentation in biotin-soymilk compared to that of the control (P < 0.05). Such traits may be credited to the reversible permeabilized membrane of ultrasonicated parent cells that have facilitated the transport of molecules across the membrane. The growing characteristics of first, second and third passage of treated cells in biotin-soymilk were similar (P > 0.05) to that of the control, where their growth, enzyme and isoflavone bioconversion activities (P > 0.05) were comparable. This may be attributed to the temporary permeabilization in the membrane of treated cells. Ultrasound affected probiotic properties of parent L. fermentum, by reducing tolerance ability towards acid (pH 2) and bile; lowering inhibitory activities against selected pathogens and reducing adhesion ability compared to that of the control (P < 0.05). The first, second and third passage of treated cells did not exhibit such traits, with the exception of their bile tolerance ability which was inherited to the first passage (P < 0.05). Our results suggested that ultrasound could be used to increase bioactivity of biotin-soymilk via fermentation by probiotic L. fermentum FTDC 8633 for the development of functional food.  相似文献   
57.
In QSAR/QSPR study, physico-chemical properties and topological indices such as Randi?, atom-bond connectivity (ABC) and geometric-arithmetic (GA) index are used to predict the bioactivity of chemical compounds. A topological index is actually designed by transforming a chemical structure into a numeric number. These topological indices correlate certain physico-chemical properties like boiling point, stability, strain energy etc. of chemical compounds. Graph theory has found a considerable use in this area of research. The topological indices of certain interconnection networks were studied recently by Imran et al. (Appl Math Comput 244:936–951, 2014). In this paper, we extend this study to \(n\times n\) Sudoku graphs and derive analytical closed results of general Randi? index \(R_{\alpha }(G)\) for different values of “\(\alpha \)” for Sudoku (SK). We also compute the general Randi?, first Zagreb, ABC, GA, \(ABC_{4}\) and \(GA_{5}\) indices and give closed formulae of these indices for Sudoku graphs.  相似文献   
58.
The novel compounds (E)‐2‐(((4‐hydroxyphenyl)imino)methyl)phenol, Tetraphenyl (hydroxyl) imidazole and their corresponding Boron difluoride complexes were synthesized and characterized by spectroscopic techniques. Density functional theory calculations at B3LYP‐D3/6–311++G (d, p) level of theory were performed for the geometric parameters. The MEP surface studies were used to understand the behavior of molecules in terms of charge transfer and to determine how these molecules interact. We used the GIAO and the B3LYP‐D3 with a 6–311++ G (d, p) basis set to simulate the (1H‐NMR and 19F‐NMR) and the IR spectra, respectively. The corresponding calculated results are in good agreement with the experimental data. The stability of the molecule arising from hyperconjugation interaction and charge delocalization were analyzed using NBO analysis. FMOs revealed the occurrence of charge transfer within the molecule. The complexation using BF3.Et2O was also found to have remarkable effects on the electrochemical properties of the studied molecules, where (b) and (d) present lower chemical stability, higher reactivity and higher polarizability than (a) and (c), respectively. Moreover, the energy gap of (a) and (c) decreased after complexation using BF3.Et2O, indicating the reliability of the electrochemical evaluation of LUMO and HOMO energy levels. These values are the factors explaining the possible charge transfer interaction within the molecule. The absorption and emission spectra of the model compound were also simulated and compared to experimental observations in the DMF solvent. The results of DFT calculations supported the structural and spectroscopic data and confirmed the structure modification of frontier molecular orbitals for BF2 complexes as well as tunable potentials and energy levels.  相似文献   
59.
A new route has been devised, leading to the production of VOX3 molecules where X=F, Br and I by an on-line process using vanadium oxytrichloride, VOCl3 as a starting compound passed over the following heated salts NaF, KBr and KI at 375, 700 and 550°C, respectively. The products have been characterized by the IR spectra of their vapors. The low resolution gas phase on-line Fourier transform infrared spectra reported for the first time show strong bands with PQR type structure, centered at 1058, 1035, 1030 and 1025 cm−1 assigned to the ν1(a1), the O=V stretching fundamental mode of VOF3, VOCl3, VOBr3 and VOI3, respectively.  相似文献   
60.
Commercially-available 4,4'-dimethyloctafluorobiphenyl was converted in a single step to 4-(4'-methyltetrafluorophenyl)-2,3,5,6-tetrafluorobenzyl bromide (MTFP-TFBBr) for the purpose of providing a new electrophoric derivatizing reagent. When reacted with this reagent, 2-fluoro-O6-(2'-hydroxyethyl)hypoxanthine, a model analyte, gave a mixture of isomeric products (apparently substituted at N7 and N9, analogous to its known reaction with pentafluorobenzyl bromide), and 53 femtograms of the mixture was detected at S/N = 10 by gas chromatography electron capture mass spectrometry (GC-EC-MS). As intended, the volatility of the MTFB-TFBBr derivative was much less (two-fold) than that of the corresponding pentafluorobenzyl derivative. It is anticipated that MTFB-TFBBr sometimes will be useful in providing an electrophoric derivative that encounters less background noise in analysis by electrophore derivatization/GC-EC-MS.  相似文献   
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