Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths

Reisi‐Vanani, Adel; Shahrokh, Leila; Kokhdan, Syamak Nasiri

doi:10.1016/j.comptc.2014.11.002

Cited by 8 publications

(3 citation statements)

References 52 publications

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“…Consequently, various thiol‐functionalized materials like mesoporous and microporous silica, clays or bio‐polymers have been developed for removal of these heavy metals . Extensive research has been done for remediation of wastewater polluted by heavy metals, and several remediation practices have been proposed, such as physical and chemical extraction, chemical stabilization/solidification (S/S), and electrochemical methods . Considerable previous research has been devoted to understanding the respective role of the components of heterogeneous surface materials in the scavenging of trace metals.…”

Section: Introductionmentioning

confidence: 99%

Lead (II) adsorption from aqueous solutions onto modified ag nanoparticles: Modeling and optimization

Hosseini

Aghaie

Ghaedi

et al. 2016

Env Prog and Sustain Energy

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Silver nanoparticles (Ag‐NPs) were synthesized viz. a green method in the presence of trisodium citrate as reducing agent and L‐cysteine as acceptor and capping agent for removal of Pb2+ ion. Central composite design (CCD) under response surface methodology (RSM) was applied for simultaneous optimization of the importance variables for synthesis of Ag‐NPs and its applicability for Pb2+ ion removal. The effects of the variables, such as pH, amount of reagent (such as L‐cysteine concentration) and contact time on the Pb2+ ion removal and subsequent elution steps were efficiently examined. The maximum of Pb2+ ion removal was obtained while concentration of sodium citrate, silver nitrate, lead nitrate and L‐cysteine was 0.05 M, 0.005 M, 27.78 mg L−1 and 0.25 M, respectively. The optimized resulting of Ag‐NP were applicable for removal of a large content of Pb2+ ion (105.4 mg g−1) from samples with high Pb2+ ion concentration in short reasonable time. © 2015 American Institute of Chemical Engineers Environ Prog, 35: 743–749, 2016

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Section: Introductionmentioning

confidence: 99%

Lead (II) adsorption from aqueous solutions onto modified ag nanoparticles: Modeling and optimization

Hosseini

Aghaie

Ghaedi

et al. 2016

Env Prog and Sustain Energy

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“…Also, the results of theoretical studies were compared with corresponding experimental data [19]. Reisi-Vanani et al have done a comprehensive study of the ozonization of corannulene by DFT method [24].…”

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confidence: 99%

Computational study of the gas phase reaction of hydrogen azide and corannulene: A DFT study

Reisi‐Vanani

Rahimi

Kokhdan

et al. 2015

Computational and Theoretical Chemistry

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“…1 These reactions are stereospecific, regiospecific and diasteroselective 2,3 and have been applied to organic synthesis, 4 materials chemistry, 5,6 drug discovery, 7,8 and, most recently, have also been employed to modify carbon materials, such as fullerene, 9 carbon nanotubes, 10 and graphene. 11,12 The cycloaddition of nitrile oxides to olefins, in particular, has considerable interest for obtaining isoxazoline rings, 13 substrates of many products with biological activity [14][15][16] and organic molecules with technological interest, such as liquid crystal materials 17 and organic semiconductors. 18 From the pioneering work of Huisgen,19,20 who postulated the concerted reaction mechanism of cycloaddition reactions, this kind of reaction has been widely studied, both theoretically and experimentally.…”

Section: Introductionmentioning

confidence: 99%

The 1,3-Dipolar Cycloaddition of Nitrile Oxide to Vinylacetic Acid: Computational Study of Transition States Selectivity, Solvent Effects, and Bicyclo Formation

Toldo¹,

Merlo²,

Gonçalves³

2016

Journal of the Brazilian Chemical Society

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The 1,3-dipolar cycloaddition reaction is a powerful tool for the cycloaddition of nitrile oxides to olefins, and this reaction is of considerable interest to obtain isoxazolines. Density functional theory (DFT) was used to study the 1,3-dipolar cycloaddition reaction mechanism that initially occurs between benzonitrile oxide and vinylacetic acid to yield a bicyclo, from successive cycloadditions. PBE1PBE, B3LYP and CAM-B3LYP functionals were used together with 6-311+G(2d,p) basis set. CCSD(T)/6-311+G(2d,p) calculations were done to compare the DFT energy barriers. The solvent effects were included using polarizable continuum model (PCM), with three different solvents. In the first cycloaddition, only the 3,5-regioisomer is expected. In the gas phase, the β face attack, that originates the trans-bicyclo, is slightly favored, but the cis-bicyclo is considerably more stable. However, the α face attack was favored with solvent effects. The PBE1PBE functional gives the closest activation energies and reaction energies to CCSD(T). The inclusion of solvent effects changes the preferential rotamer in each cycloaddition.

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Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths

Cited by 8 publications

References 52 publications

Lead (II) adsorption from aqueous solutions onto modified ag nanoparticles: Modeling and optimization

Lead (II) adsorption from aqueous solutions onto modified ag nanoparticles: Modeling and optimization

Computational study of the gas phase reaction of hydrogen azide and corannulene: A DFT study

The 1,3-Dipolar Cycloaddition of Nitrile Oxide to Vinylacetic Acid: Computational Study of Transition States Selectivity, Solvent Effects, and Bicyclo Formation

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