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71.
Absorption and Emission Sensitivity of 2‐(2′‐Hydroxyphenyl)benzoxazole to Solvents and Impurities 下载免费PDF全文
Zhao Yuan Qing Tang Kesavapillai Sreenath J. Tyler Simmons Ali H. Younes De‐en Jiang Lei Zhu 《Photochemistry and photobiology》2015,91(3):586-598
2‐(2′‐Hydroxyphenyl)benzoxazole (HBO) is known for undergoing intramolecular proton transfer in the excited state to result in the emission of its tautomer. A minor long‐wavelength absorption band in the range 370–420 nm has been reported in highly polar solvents such as dimethylsulfoxide (DMSO). However, the nature of this species has not been entirely clarified. In this work, we provide evidence that this long‐wavelength absorption band might have been caused by base or metal salt impurities that are introduced into the spectral sample during solvent transport using glass Pasteur pipettes. The contamination by base or metal salt could be avoided by using borosilicate glass syringes or nonglass pipettes in sample handling. Quantum chemical calculations conclude that solvent‐mediated deprotonation is too energetically costly to occur without the aid of a base of an adequate strength. In the presence of such a base, the deprotonation of HBO and its effect on emission are investigated in dichloromethane and DMSO, the latter of which facilitates deprotonation much more readily than the former. Finally, the absorption and emission spectra of HBO in 13 solvents are reported, from which it is concluded that ESIPT is hindered in polar solvents that are also strong hydrogen bond acceptors. 相似文献
72.
Hasibeh Parsazadeh Younes Valadbeigi Morteza Rouhani 《International journal of quantum chemistry》2020,120(8):e26144
New classes of organic Brønsted acids were designed with pyrrole and cyclopentadiene scaffolds, and their acidity was assessed theoretically by the B3LYP/6-311++G(d,p) method. The hydrogen atom of NH group in pyrrole was substituted by an –BX2 (X = H, F, Cl, CN, CF3). The boron atom stabilizes the conjugated bases by interaction with the center of negative charge after deprotonation. The acidity of the compounds was promoted by substitution of the hydrogen atoms of the rings with CN moiety as a strong electron withdrawing group. Also, after deprotonation, delocalization of the negative charge in both pyrrole and cyclopentadiene rings causes stability of the conjugated bases and consequently enhances the acidity. The charge delocalization in the neutral acids and their conjugated bases was compared using nucleus-independent chemical shift index. Enthalpies and Gibbs free energies of deprotonation in gas phase, ∆Hacid and ∆Gacid, were used as a measure of acidity. Both compounds with isolated and fused pyrrole and cyclopentadiene rings were investigated and it was found that the formers are more acidic. Using these strategies, several acids and superacids with wide range of acidity with ∆Gacid values of 244 to 328 kcal mol−1 were obtained. 相似文献
73.
Ghorbel-Bellaaj O Jellouli K Younes I Manni L Ouled Salem M Nasri M 《Applied biochemistry and biotechnology》2011,164(4):410-425
A solvent-stable protease-producing bacterium was isolated and identified as Pseudomonas aeruginosa A2. The strain was found to produce high level of protease activity when grown in media containing only fresh shrimp waste
(FSW) or shrimp waste powder (SWP), indicating that it can obtain its carbon, nitrogen, and salts requirements directly from
shrimp waste. Maximum protease activities 17,000 and 12,000 U/mL were obtained with 80 g/L SWP and 135 g/L FSW, respectively.
The optimum temperature and pH for protease activity were 60 °C and 8.0, respectively. The crude protease, at different enzyme/substrate
(E/S) ratio, was tested for the deproteinization of shrimp waste to produce chitin. The crude enzyme of P. aeruginosa A2 was found to be effective in the deproteinization of shrimp waste. The protein removals after 3 h hydrolysis at 40 °C
with an E/S ratio of 0.5 and 5 U/mg protein were about 56% and 85%, respectively. 13C CP/MAS-NMR spectral analysis of the chitin prepared by treatment with the crude protease was carried out and was found to
be similar to that of the commercial α-chitin. These results suggest that enzymatic deproteinization of shrimp waste by A2
protease could be applicable to the chitin production process. 相似文献
74.
Behzad Soltani Moayad Hossaini Sadr James T. Engle Christopher J. Ziegler Sang Woo Joo Younes Hanifehpour 《Transition Metal Chemistry》2012,37(8):687-694
Three new binuclear copper complexes of formulae $ \left[ {{\text{Cu}}_{2}^{\text{II}} {\text{Pz}}_{2}^{\text{Me3}} {\text{Br}}_{ 2} \left( {{\text{PPh}}_{ 3} } \right)_{ 2} } \right] $ (1), $ \left[ {{\text{Cu}}_{ 2}^{\text{II}} {\text{Pz}}_{2}^{\text{Ph2Me}} {\text{Cl}}_{ 2} \left( {{\text{PPh}}_{ 3} } \right)_{ 2} } \right] $ (2) and $ \left[ {{\text{Cu}}_{2}^{\text{II}} \left( {{\text{Pz}}^{\text{PhMe}} } \right)_{ 4} {\text{Cl}}_{ 4} } \right] $ (3) (PzMe3?=?3,4,5-trimethylpyrazole, PzPh2Me?=?4-methyl-3,5-diphenylpyrazole and PzPhMe?=?3-methyl-5-phenylpyrazole) have been synthesized and characterized by chemical analysis, FTIR and 31P NMR spectroscopy and single-crystal X-ray diffraction. Complex 1 is a doubly bromo-bridged dimer, while complexes 2 and 3 are chloro-bridged dimers. The Cu(II) centers are in a distorted tetrahedral geometry for 1 and 2 and a distorted square pyramidal N2Cl3 environment for 3. 相似文献
75.
Younes Valadbeigi 《Molecular physics》2013,111(6):577-583
Reactions between CH3NHNH2 and OOH radical were studied using computational methods. The activation energies (Ea) and Gibbs free energies of activation (ΔG#) were calculated at the MP2 and B3LYP levels of theory. The calculated activation energies of the hydrogen abstraction reactions were less than 100 kJ/mol and those for the substitution reactions were about 150–250 kJ/mol. The calculated activation energies for the intra-molecular hydrogen transfer reactions in CH3NHNH, CH2NNH2 and CH3NN molecules were 210–250 kJ/mol. Catalytic effect of the water molecule on the intra-molecular hydrogen transfer reactions was studied. It was found that the water molecule decreases the activation energies by about 70–100 kJ/mol. Rate constants of the reactions were calculated using transition state theory in the temperature range of 298–2000 K. Consecutive hydrogen abstraction reactions from CH3NHNH2 led to the formation of CH2NN, which was a very stable molecule. 相似文献
76.
Laurent Younes 《Foundations of Computational Mathematics》2012,12(3):295-325
We design optimal control strategies in spaces of diffeomorphisms and shape spaces in which the Eulerian velocities of the
evolving deformations are constrained to belong to a suitably chosen finite-dimensional space, which is also following the
motion. This results in a setting that provides a great flexibility in the definition of Riemannian metrics, extending previous
approaches in which shape spaces are built as homogeneous spaces under the action of the diffeomorphism group equipped with
a right-invariant metric. We provide specific instances of this general setting, and describe in detail the resulting numerical
algorithms, with experimental illustrations in the case of plane curves. 相似文献
77.
Abdolali Alemi Younes Hanifehpour Sang Woo Joo Aliakbar KhandarAli Morsali Bong-Ki Min 《Physica B: Condensed Matter》2012,407(1):38-43
New LnxSb2−xSe3 (Ln: Yb3+, Er3) based nanomaterials were synthesized by a co-reduction method. Powder XRD patterns indicate that the LnxSb2−xSe3crystals (Ln=Yb3+, Er3+, x=0.00-0.12) are isostructural with Sb2Se3. The cell parameters b and c decrease for Ln=Er3+ and Yb3+ upon increasing the dopant content (x), while a increases. SEM images show that doping of the lanthanide ions in the lattice of Sb2Se3 generally results in nanoflowers. UV-vis absorption and emission spectroscopy reveals mainly electronic transitions of the Ln3+ ions in case of Yb3+ doped nanomaterials. Emission spectra of doped materials, in addition to the characteristic red emission peaks of Sb2Se3, show additional emission bands centered at 955 nm, originating from the 2F7/2→2F5/2 transition (f-f transitions) of the Yb3+ ions. DSC curves indicate that Sb2Se3 has the highest thermal stability. The temperature dependence of the electrical resistivity of doped-Sb2Se3 with Yb3+ and Er3+ was studied. 相似文献
78.
Soleyman Hosseinzadeh Younes Saadat Samira Abdolbaghi Faramarz Afshar-Taromi Alireza Hosseinzadeh 《Colloid Journal》2014,76(1):104-112
In this work, seeded dispersion polymerization of styrene was carried out in the presence of various types of seed particles. We found that in the case of polystyrene and poly(methyl methacrylate) seeds, the shape of the resulting particles remained spherical. For styrene/poly(nbutyl methacrylate) (PnBMA) and styrene/poly(lauryl methacrylate) seeding particles, raspberry like particles were produced along with those of occluded morphology. We studied the effects of various polymerization factors such as concentrations of a stabilizer, an initiator, and a monomer, a weight ratio of methanol to water, a type of initiator, weight ratio of styrene to Pn-BMA seed particles, and polymerization temperature on the formation of these raspberry-like particles. The experimental results showed that the increase of concentrations of the initiator and the stabilizer as well as that of methanol favors the formation of such particles by increasing their surface roughness. An increase of the temperature of polymerization had the same effect on the morphology of resulting product. We hypothesized that the nucleation and growth of specifically fine-structured polystyrene domains on the surface of the Pn-BMA particles guides the formation of non-linear morphology during seeded polymerization in colloidal solution. 相似文献
79.
Abdul-Latif Hamdan Walid Medawar Abbas Younes Hala Bikhazi Nabil Fuleihan 《Journal of voice》2005,19(2):290-295
Because respiration is part of the well-coordinated process necessary for phonation, this study was conducted with the purpose of analyzing the effect of chronic hemodialysis on voice characteristics of patients with chronic renal failure. A total of 57 patients were recruited for the study, including 31 males and 26 females ranging in age from 16 to 85 years. Patients underwent evaluation of their voice directly before and after hemodialysis using the Kay Elemetric VISI Pitch (Model 330; Kay Elemetric Corporation, Lincoln Park, New Jersey). The vocal acoustic parameters studied include habitual pitch, pitch range, relative average perturbation, shimmer, noise-to-harmonic ratio, voice turbulence index, maximum phonation time, and voice energy. The data were analyzed using the paired t-test for the total sample and the nonparametric test for the female and male subgroups. The total sample analysis showed a statistically significant increase in the habitual pitch after the hemodialyis (p < 0.05), with a borderline increase in the pitch range and maximum phonation time (p < 0.10). In the female group, there was a statistically significant increase in the habitual pitch and a borderline increase in the relative average perturbation. In the male group, there was a significant increase in the habitual pitch with a borderline increase in maximum phonation time. Discussion of the after-mentioned results is presented. 相似文献
80.
By using the electronic wave functions obtained from an ab initio calculation, including the spin‐orbit coupling, the electronic transition moments have been investigated for two bound states of symmetry Ω = 1/2 and Ω = 3/2 of the molecular ion KRb+. Based on a canonical functions approach for the determination of the vibrational wave functions, the matrix elements have been calculated for the bound states considered for v = 0, 10, 20 with v′‐ v = 0, 1, 2, …, 6; by using the same canonical approach, the eigenvalues and abscissas of the corresponding turning points (rmin and rmax) have been investigated for these states that obtained from a theoretical ab initio calculation up to v = 105. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献