| 1. |
- Arshadi, S., et al.
(författare)
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B-DOPING EFFECT ON THE ADSORPTION OF SOMAN GAS ONTO FULLERENE: A DFT STUDY
- 2015
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Ingår i: Phosphorus Sulfur and Silicon and the Related Elements. - : Informa UK Limited. - 1042-6507 .- 1563-5325. ; 190:11, s. 2051-2061
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Tidskriftsartikel (refereegranskat)abstract
- Density functional theory (DFT) methods were used to investigate the adsorption properties of nerve agent soman (GD), o-pinacolyl methylphosphonofluoridate, on fullerene (C-34) and fullerene doped by boron (FDB). Among the six proposed isomers of fullerene, the most stable one was doped with 1,2-diborol on its five-membered ring moiety. The adsorption energies and equilibrium distances between the different heads of GD molecule and nano-substrates were calculated using basis set superposition error. The total density of state, corrected adsorption energy values, and binding distances signify that GD adsorption happens physically from both O and F heads onto fullerene. When interacting from its F head, GD is physisorbed onto FDB as well. The adsorption of GD on FDB showed the chemical nature when the interaction involves the O and OF heads of GD, suggesting FDB as a potential appropriate adsorbent for this toxic chemical substance.
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| 2. |
- Arshadi, S., et al.
(författare)
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Pure and carbon-doped boron phosphide (6,0) zigzag nanotube: A computational NMR study
- 2015
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Ingår i: Physica B-Condensed Matter. - : Elsevier BV. - 0921-4526. ; 477, s. 1-7
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Tidskriftsartikel (refereegranskat)abstract
- Calculations were performed for investigation of the properties of the electronic structure of Carbon-Doped Boron Phosphide Nanotube (CDBPNT). Pristine and three models of C-doped structures of (6,0) zigzag BPNT were studied at density functional theory (DFT) in combination with 6-311G* basis set using Gaussian package of program. The calculated parameters reveal that various B-11 and P-31 nuclei are divided into some layers with equivalent electrostatic properties. The electronic structure properties are highly influence(' by replacement of B-11 and P-31 atoms by C-12 atoms in pristine model. Furthermore, the HOMO-LUMO gap energy for suggested doped models (l), (II) and (Ill) were lower than pure BPNT pristine systems. The dipole moment values of models (H) and (Ill) were decreased to 1.788 and 1.789, respectively while the dipole moments of model (l) were enhanced to 4.373, in compare to pure pristine one (2.586). The magnitude of changes in Chemical Shielding (CS) tensor parameters revealed that the electron density at the site of P-31 was higher than that at the sift of B-11 due to carbon doping. (C) 2015 Elsevier B.V. All rights reserved.
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| 3. |
- Bekhradnia, Ahmadreza R., et al.
(författare)
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New insights into the mechanism of iron-catalyzed cross-coupling reactions
- 2015
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Ingår i: Dalton Transactions. - : Royal Society of Chemistry (RSC). - 1477-9226 .- 1477-9234. ; 44:9, s. 3959-3962
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Tidskriftsartikel (refereegranskat)abstract
- The mechanism of the iron-catalyzed cross-coupling of alkyl halides with aryl Grignard reagents is studied by a combination of GC monitoring and DFT calculation. Herein, we investigate two possible reaction pathways, the regular oxidative addition (OA) pathway and the atom transfer (AT) pathway that might occur in the rate-limiting step. The computational studies revealed that the AT pathway requires less energy than the regular OA pathway.
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