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31.
The electronic (energy gap and work function) as well as electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of the first-row transition metals decorated C24N24 cavernous nitride fullerene were explored using DFT calculations. The transition metals are decorated at N4 cavity of C24N24 fullerene. According to our spin polarized computations, the most stable spin state monotonically increases to sextet for Mn@C24N24 and thereafter dropped off gradually to singlet state for Zn@C24N24 system. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values up to 63% and 21% of bare C24N24, respectively. As can be seen, when the Sc and Ti metals are located above the N4 cavity of fullerene, systems of enhanced static hyperpolarizabilities (β0) are delivered. These findings might provide an effective strategy to design high performance eletcro-optical materials based on carbon- nitride fullerene. 相似文献
32.
Synthesis and characterization of a Ni nanoparticle stabilized on Ionic liquid‐functionalized magnetic Silica nanoparticles for tandem oxidative reaction of primary alcohols 下载免费PDF全文
Rahim Hosseinzadeh‐Khanmiri Yaser Kamel Zahra Keshvari Ahmad Mobaraki Gholam Hossein Shahverdizadeh Esmail Vessally Mirzaagha Babazadeh 《应用有机金属化学》2018,32(9)
In this research, preparation of the magnetic nanoparticle, coating by a silica shell using (3‐aminopropyl) triethoxysilane and synthesis of a novel sulfonic acid‐substituted imidazolium‐based ionic liquid onto the surface of these particles via a multi‐component reaction, is described. The functionalized nanoparticles was loaded by Ni nanoparticles and characterized by means of techniques such as XRD, FTIR, SEM, EDX, TEM, TGA and ICP‐OES. The nanostructures have spherical shapes that ranged in size from 80 to 100 nm. The catalytic activity of these nanoparticles was tested in aerobic oxidation of primary alcohols that showed good performance in the wide range of primary alcohols in water at mild reaction conditions. As a second step of this work, the tandem oxidative synthesis of alkylacrylonitriles and bisindolylmethanes were investigated using primary alcohols under oxidation conditions. This catalyst system can be recovered using external magnet and reused for five consecutive cycles without significantly less of its activity. 相似文献
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Ashkan Madadlou Zahra Emam-Djomeh Mohamad E. Mousavi Mohamadamin Mohamadifar Mohamadreza Ehsani 《Ultrasonics sonochemistry》2010,17(1):153-158
Casein gels were made from solutions sonicated by 24 and 130 kHz ultrasounds for 0, 60 and 120 min, followed by acidification with glucono-δ-lactone at 30 °C. The dynamics of gel formation were studied using rheological methods and microstructure of gels was monitored using scanning electron microscopy. Sonication postponed the gelation point to a lower pH value and increased the elasticity of freshly formed gels. It also resulted in gels with a more interconnected structure and smaller non-distinguishable particulates. This structure was especially dominant for the gel made from the solution already sonicated for 120 min. 相似文献
36.
Nadia Balucani Laura Cartechini Zahra Homayoon Joel M. Bowman 《Molecular physics》2015,113(15-16):2296-2301
Following a recent investigation on the N(2D) + H2O reaction [Homayoon et al., J. Phys. Chem. Lett. 5, 3508 (2014)], we report on an experimental and theoretical study of the isotopologue N(2D) + D2O reaction. Crossed molecular beam (CMB) experiments were conducted at a collision energy of 10.3 kcal mol–1. Quasiclassical trajectory calculations were performed on a recent potential energy surface to derive the centre-of-mass functions necessary to simulate the CMB laboratory distributions. Excellent agreement was found. The importance of the channel leading to HON/DON was confirmed. The inclusion of this channel, in addition to that leading to the isomer HNO/DNO, can affect the models considering the coupling between nitrogen and oxygen chemistry in the upper atmosphere of Titan. 相似文献
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S. Zahra Sayyad-Alangi Saeedeh Hashemian Mohammad T. Baei 《Phosphorus, sulfur, and silicon and the related elements》2013,188(4):453-464
Abstract Density functional theory (DFT) calculations at the B3LYP/6–31G* level were performed to investigate covalent functionalization of imidazole on pristine (in gas and H2O phases) and Ga-doped BPNT models in terms of energetic, geometric, and electronic properties. The results show that imidazole, as a functional group, prefers to be adsorbed via its nitrogen atom on the pristine, GaB, and GaP nanotube models. The adsorption energy of imidazole on the (6,0) zigzag BPNT in gas and solvent phases is ?0.76 and ?1.11 eV, respectively, and about 0.38 and 0.43 electron are transferred from the imidazole to nanotube in the phases. The presence of a polar solvent increases the electron donor of imidazole molecule. The results show that Ga doping can significantly enhance the adsorption energy of imidazole on the nanotube models to about 95%. Moreover, the imidazole adsorption on the pristine and Ga-doped BPNT models has not significant changes in the energy gap of the nanotube models and it is slightly changed after covalent functionalization process. This study may provide new insight to the development of functionalized boron phosphide nanotubes for generation of the new hybrid compounds especially in drug delivery systems for virtual applications. 相似文献
38.
Ramin Ghorbani-Vaghei Zahra Toghraei-Semiromi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(8):1701-1707
N,N′-Diiodo-N,N′-1,2-ethanediylbis(p-toluenesulfonamide) (NIBTS) is a highly efficient catalyst for the acetylation of alcohols, phenols, amines, and thiols under solvent-free conditions. Primary, secondary, tertiary alcohols; phenols; amines; and thiols can be easily acetylated in good to excellent yields at 80 °C. 相似文献
39.
Abdolreza Iraj Mansouri Zahra Hassani Mohammad Reza Islami 《Phosphorus, sulfur, and silicon and the related elements》2013,188(8):1753-1758
2-Aminobenzoic acids or 4-aminobenzoic acid react with dimethyl acetylenedicarboxylate/triphenylphosphine in less than 20 min at 15–25°C to produce new organic phosphorus compounds in good to excellent yields. The conversion occurs with selective N- over O-alkylation of the amino group and isolation of the products is accomplished simply by filtration. 相似文献
40.
S. Zahra Sayyed-Alangi Mohammad T. Baei Javad Nejati Ali Varasteh Moradi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(7):1595-1603
Abstract Minimum-energy and transition-state geometries of 4-oxobuta-1,3-diene-1-thione, buta-1,3-diene-1,4-dithione, 4-selenoxobuta-1,3-diene-1-thione, 4-selenoxobuta-1,3-diene-1-one, and buta-1,3-diene-1,4-diselenone were calculated using HF, B3LYP, and MP2 levels of theory and 6–31 + G* basis set by rotation around the related ?C?C? single bonds. In all of the above-mentioned molecules, the s-trans conformation was obtained as the most stable conformer with the 180° dihedral angle. In buta-1,3-diene-1,4-dithione, 4-selenoxobuta-1,3-diene-1-thione, and buta-1,3-diene-1,4-diselenone, the s-cis form of these compounds corresponded to the other energy-minimum geometry. Their skew geometries, with torsional angles approximately 100°, were a transition state for conformational interconversion between the two global minima forms. In 4-oxobuta-1,3-diene-1-thione and 4-selenoxobuta-1,3-diene-1-one, geometries with the C?C?C?C dihedral angles about 51 and 43° (respectively) were attributed to the second energy-minimum geometry. Transition-state structures from both molecules were found in the torsional angles at about 0 and 100°. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file. GRAPHICAL ABSTRACT 相似文献