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61.
Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations
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Ali Shokuhi Rad Sadegh Mehdi Aghaei Elaheh Aali Majid Peyravi Mohsen Jahanshahi 《应用有机金属化学》2018,32(2)
The interactions of the nucleobases thymine (C5H6N2O2) and uracil (C4H4N2O2) with Cr‐doped C20 fullerene (C19Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C19Cr leads to two distinct geometries (P1 and P2) differing in the orientation of the nucleobases. The interaction of the nucleobases with the C19Cr nanocluster is highly exothermic, revealing that they are chemically adsorbed on C19Cr. The results show that the binding energy of the thymine–C19Cr complex is slightly higher than that of the uracil–C19Cr complex. In addition, the P2 geometry is more stable compared to P1 due to the higher binding energy in the former configuration. However, based on the results of natural bond orbital and frontier molecular orbitals analyses, the C19Cr nanocage has higher reactivity with the nucleobases in P1 geometry in comparison with P2 due to the larger charge transfer and orbital hybridization in the former geometry. Moreover, the band gap of the C19Cr nanocage decreases after interaction with the nucleobases, and interestingly the impact is more pronounced for P1 geometry, confirming the higher sensitivity of C19Cr to the nucleobases in P1 geometry. Our findings reveal the promising potential of C19Cr as an organometallic carrier for nucleobases thymine and uracil. 相似文献
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Bahareh Heidari Majid M. Heravi Mohammad Reza Nabid Roya Sedghi Seyyed Emad Hooshmand 《应用有机金属化学》2019,33(1)
A novel nanocatalyst was designed and prepared. Initially, the surface of magnetic graphene oxide (M‐GO) was modified using thionyl chloride, tris(hydroxymethyl)aminomethane and acryloyl chloride as linkers which provide reactive C═C bonds for the polymerization of vinylic monomers. Separately, β‐cyclodextrin (β‐CD) was treated with acryloyl chloride to provide a modified β‐CD. Then, in the presence methylenebisacrylamide as a cross‐linker, monomers of modified β‐CD and acrylamide were polymerized on the surface of the pre‐prepared M‐GO. Finally, palladium acetate and sodium borohydride were added to this composite to afford supported palladium nanoparticles. This fabricated nanocomposite was fully characterized using various techniques. The efficiency of this easily separable and reusable heterogeneous catalyst was successfully examined in Suzuki–Miyaura cross‐coupling reactions of aryl halides and boronic acid as well as in modified Suzuki–Miyaura cross‐coupling reactions of N‐acylsuccinimides and boronic acid in green media. The results showed that the nanocatalyst was efficient in coupling reactions for direct formation of the corresponding biphenyl as well as benzophenone derivatives in green media based on bio‐based solvents. In addition, the nanocatalyst was easily separable, using an external magnet, and could be reused several times without significant loss of activity under the optimum reaction conditions. 相似文献
64.
Mitra Talaee Bahareh Lorestani Majid Ramezani Mehrdad Cheraghi Saeed Jamehbozorgi 《Journal of separation science》2019,42(14):2418-2425
A simple and fast method named microfunnel‐filter‐based emulsification microextraction is introduced for an efficient determination of some organophosphorus pesticides including diazinon, malathion, and chlorpyrifos in the environmental samples including the river, sea, and well water. This method is based upon the dispersion of a low‐toxicity organic solvent (dihexyl ether), as the extractant, in a high volume of an aqueous sample solution (45 mL). It is implemented without a centrifugation step, and using a syringe filter and a micro‐funnel, the phase separation and transfer of the enriched analytes to the gas chromatograph are simply achieved. By filtration of the extractant phase, a suitable sample clean‐up is obtained, and the total extraction time is just a few minutes. The factors influencing the extraction efficiency are optimized, and under the optimal conditions, the proposed method provides a good linearity (in the range of 15–1500 ng/mL (R2 > 0.996). A high enrichment factor is obtained (in the range of 306–342), and the method provides low limits of detection and quantification (in the ranges of 4–8 and 15–25 ng/mL, respectively). 相似文献
65.
Taghavizadeh Yazdi Mohammad Ehsan Modarres Masoomeh Amiri Mohammad Sadegh Darroudi Majid 《Research on Chemical Intermediates》2019,45(3):1105-1116
Research on Chemical Intermediates - We have synthesized silver nanoparticles (Ag-NPs) via a simple and eco-friendly method through the utilization of aqueous aerial parts of Salvia leriifolia... 相似文献
66.
Asif Nisar Muhammad Saeed Muhammad Usman Majid Muneer Muhammad Adeel Iltaf Khan Javaid Akhtar 《国际化学动力学杂志》2020,52(10):645-654
Photodegradation of organic pollutants strongly depends on design of metal oxide semiconductor photocatalysts. Graphene, if composited with ZnO, can effectively enhance its photocatalytic performance for the eradication of pollutants from aqueous medium. Here in, ZnO-rGO is reported as highly active catalyst for degradation of methylene blue. A 200-mg/L solution of methylene blue dye was completely degraded within 1 h in comparison to 74% and 56% degradation over ZnO and rGO, respectively. The commonly used mechanisms of heterogeneous catalytic reactions, the Langmuir-Hinshelwood mechanism, and the Eley-Rideal mechanisms, were used to describe the reaction kinetics. The Langmuir-Hinshelwood mechanism was found as more favorable in this study. Apparent activation energy, Eap, true activation energy, ET, entropy, ΔS, and enthalpy, ΔH were calculated as 36.2 kJ/mol, 13.1 kJ/mol, 197.5 J/mol, and 23.1 kJ/mol, respectively. 相似文献
67.
Niloufar Afzali Reihaneh Kardanpour Farnaz Zadehahmadi Shahram Tangestaninejad Majid Moghadam Valiollah Mirkhani Adam Mechler Iraj Mohammadpoor‐Baltork Mehrnaz Bahadori 《应用有机金属化学》2019,33(11)
A novel heterogeneous nanocatalyst was established by supporting molybdenum (VI) on Zr6 nodes in the structure of the well‐known UiO‐66 metal–organic framework (MOF). The structure of the UiO‐66 before and after Mo (VI) immobilization was confirmed with XRD, DR‐FTIR and UV–vis spectroscopy, and the presence and amount of Mo (VI) was identified by X‐ray photoelectron spectroscopy and inductively coupled plasma atomic emission spectroscopy. TEM imaging confirmed the absence of Mo clusters on the MOF surface, while SEM confirmed that the appearance of the MOF has not changed upon immobilizing the Mo (VI) catalyst. BET adsorption measurements were used to confirm the porosity of the catalyst. The catalytic activity of this heterogeneous catalyst was investigated in oxidation of sulfides with H2O2 in acetonitrile and oxidative desulfurization of dibenzothiophene. Easy work up, convenient and steady reuse and high activity and selectivity are prominent properties of this new hybrid material. 相似文献
68.
69.
Sahra Balilehvand Seyed Majid Hashemianzadeh SeyedehSaleheh Razavi Hedayat Karimi 《Adsorption》2012,18(1):13-22
A combination of ab initio quantum mechanical (QM) calculations and canonical Monte Carlo (CMC) simulations are employed to
investigate possible usage of single-walled silicon nanotubes (SWSiNTs) as a novel media for hydrogen and methane adsorption
as well as their separation from each other. By fitting the force field, a Morse potential model is selected as an efficient
potential to describe the binding energies between both hydrogen-SiNTs and methane-SiNTs obtained from ab initio calculations.
Then CMC simulations are performed to evaluate the adsorption and separation behaviors of H2 and CH4 on the three different sizes of SiNTs including (5, 5), (7, 7), and (9, 9) SiNTs at ambient temperatures and pressures from
1 up to 10 MPa. As a comparison, the adsorption and separation of H2 and CH4 on the (8, 8) CNTs which are isodiameter with (5, 5) SiNTs are also simulated. Results are indicative of remarkable enhancement
of H2 and CH4 adsorption capacity on the SiNTs compared to the CNTs, which arise from stronger van der Waals (VDW) attractions. In the
case of methane adsorption on SiNTs, the stored volumetric energy exceeds the goal of the US Freedom CAR Partnership by 2010,
which can not be achieved by methane compression at such low pressures. Moreover, simulation results indicate that SiNTs preferentially
adsorb methane relative to hydrogen in their equimolar mixture, which results in efficient separation of these gases from
each other at 293 K. 相似文献
70.
Majid M. Heravi Navabeh Nami Hossien A. Oskooie Rahim Hekmatshoar 《Phosphorus, sulfur, and silicon and the related elements》2013,188(8):1873-1878
The addition of dialkyl acetylenedicarboxylate to o-phenylenediamine, o-aminophenol, and o-aminothiophenol under microwave irradiation in solventless system rapidly afforded quinoxaline, benzoxazine, and benzothiazine derivatives, respectively. 相似文献