2 September 23, 2018
Articles and Statements
1. Abdelilah Benallou, Zouhair Lakbaibi, Habib El Alaoui El Abdallaoui, Hocine Garmes
A Quantum Chemical Topological Analysis of the C-O Bond Formation in the 32CA Reaction Involving Zwitterionic Specie Type
European Reviews of Chemical Research, 2018, 5(2): 42-50.
Number of views: 1243 Download in PDF
2. Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine GarmesEuropean Reviews of Chemical Research, 2018, 5(2): 42-50.
Abstract:
The mechanism nature of the 32CA reaction involving zwitterionic species has been performed; and thus, the changes of electron density associated with the O-C and C-C bond formation along IRC are characterized. Conceptual DFT analyses of the most favorable adduct, Endo-mode α; shows that the electronic flux will takes place from nitrone to methacrylonitrile moiety. Furthermore, ELF topological analysis based on the electron density predicts that C-C bond is formed by the coupling of two pseudoradical centers generated at the most significant atoms of the molecules, while O-C bond is formed by the donation of the some electron density given by the lone pair. Two-stage one-step is the most probably mechanism of this reaction, the first stage aims for the formation of C2-C3 σ bond while the second stage aims for the formation of O1-C1 σ bond. In general, the observed asynchronicity of this 32CA reaction can be related mainly to the asymmetric reorganization of the electron density at the most attractive centers.
The mechanism nature of the 32CA reaction involving zwitterionic species has been performed; and thus, the changes of electron density associated with the O-C and C-C bond formation along IRC are characterized. Conceptual DFT analyses of the most favorable adduct, Endo-mode α; shows that the electronic flux will takes place from nitrone to methacrylonitrile moiety. Furthermore, ELF topological analysis based on the electron density predicts that C-C bond is formed by the coupling of two pseudoradical centers generated at the most significant atoms of the molecules, while O-C bond is formed by the donation of the some electron density given by the lone pair. Two-stage one-step is the most probably mechanism of this reaction, the first stage aims for the formation of C2-C3 σ bond while the second stage aims for the formation of O1-C1 σ bond. In general, the observed asynchronicity of this 32CA reaction can be related mainly to the asymmetric reorganization of the electron density at the most attractive centers.
Number of views: 1243 Download in PDF
Theoretical Elucidation of the Mechanism and Regio-Stereoselectivity of the Cycloaddition between Nitrone Ylides and Electron-Deficient Methacrylonitrile
European Reviews of Chemical Research, 2018, 5(2): 51-58.
Number of views: 1211 Download in PDF
3. M. El Idrissi, A. El Haib, Y. Hakmaoui, M. Zoubir, M. El Ghozlani, S. Mouatarif, N. Ourhriss, R. El AjlaouiEuropean Reviews of Chemical Research, 2018, 5(2): 51-58.
Abstract:
The [3+2] cycloaddition (32CA) reaction of nitrone with methacrylonitrile, has been studied within Electron localization function (ELF) at the DFT B3LYP/6-31G(d) computational level. This feeble-polar 32CA reaction, which takes place via an asynchronous mechanism, proceeds with a moderate activation energy of 17 kcal/mol, for the most favourable adduct; endo-α, and presents low stereo- and regioselectivities due to the existence of various competitive channels (exo(α,β) and endo((α,β). The Conceptual DFT is in good consistency with the thermodynamically results. ELF analysis shows that 1,3 dipolarophile O1 and C3 atom of nitrone are extensively higher in reactivity.
The [3+2] cycloaddition (32CA) reaction of nitrone with methacrylonitrile, has been studied within Electron localization function (ELF) at the DFT B3LYP/6-31G(d) computational level. This feeble-polar 32CA reaction, which takes place via an asynchronous mechanism, proceeds with a moderate activation energy of 17 kcal/mol, for the most favourable adduct; endo-α, and presents low stereo- and regioselectivities due to the existence of various competitive channels (exo(α,β) and endo((α,β). The Conceptual DFT is in good consistency with the thermodynamically results. ELF analysis shows that 1,3 dipolarophile O1 and C3 atom of nitrone are extensively higher in reactivity.
Number of views: 1211 Download in PDF
DFT Study of the Mechanism, Regio- and Stereoselectivity of the Epoxidation Reaction of the Methyl 2-((2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydro Naphthalen-2-yl)acrylate by m-CPBA
European Reviews of Chemical Research, 2018, 5(2): 59-66.
Number of views: 1207 Download in PDF
4. A. Lakhili, M. Fekhaoui, A. Bellaouchou, L. Tahri, A.E. Abidi, M. El idrissiEuropean Reviews of Chemical Research, 2018, 5(2): 59-66.
Abstract:
The mechanism and regioselectivity of the epoxidation reaction of the methyl 2-((2R,4aR)- 4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)acrylate 1 by m-CPBA, have been theoretically studied at the DFT/ B3LYP/6-31(d) computational level. The possible 1/2/3 regioselective and sterioselective channels were explored and characterized, the energies analysis associated with the different reaction pathways indicates that this epoxidation reaction is highly regioselective, in good conformity with the experimental observations.
The mechanism and regioselectivity of the epoxidation reaction of the methyl 2-((2R,4aR)- 4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)acrylate 1 by m-CPBA, have been theoretically studied at the DFT/ B3LYP/6-31(d) computational level. The possible 1/2/3 regioselective and sterioselective channels were explored and characterized, the energies analysis associated with the different reaction pathways indicates that this epoxidation reaction is highly regioselective, in good conformity with the experimental observations.
Number of views: 1207 Download in PDF
Impact Studies of Pest Control Products used in Closed Production Environments on Food Production Quality by SPME coupled to GC-MS
European Reviews of Chemical Research, 2018, 5(2): 67-74.
Number of views: 1203 Download in PDF
5. H.A. Shindy, M.A. El-Maghraby, M.M. Goma, N.A. HarbEuropean Reviews of Chemical Research, 2018, 5(2): 67-74.
Abstract:
To determine concentration insecticides and rat poisons detected in the finished industrial samples, the solid phase micro extraction (SPME) is applied. The gas chromatography coupled to a mass spectrum (GC-MS) is elaborated. In order to get a best extraction, different process parameters are examined and optimized. The relevant finding are obtained using a time of unspecific binding properties of 30 minutes duration and mode of agitation for 30 min with agitation by magnetic stirrer and a temperature of 30° C. It has been demonstrated that insecticides, rat poisons and pesticides have a high chance of being found at a high concentration in finished industrial products.
To determine concentration insecticides and rat poisons detected in the finished industrial samples, the solid phase micro extraction (SPME) is applied. The gas chromatography coupled to a mass spectrum (GC-MS) is elaborated. In order to get a best extraction, different process parameters are examined and optimized. The relevant finding are obtained using a time of unspecific binding properties of 30 minutes duration and mode of agitation for 30 min with agitation by magnetic stirrer and a temperature of 30° C. It has been demonstrated that insecticides, rat poisons and pesticides have a high chance of being found at a high concentration in finished industrial products.
Number of views: 1203 Download in PDF
Synthesis and Visible Spectra Studies of Novel Pyrazolo/Oxazole Merocyanine Dyes
European Reviews of Chemical Research, 2018, 5(2): 75-85.
Number of views: 1204 Download in PDF
6. European Reviews of Chemical Research, 2018, 5(2): 75-85.
Abstract:
Novel acyclic merocyanine dyes and cyclic merocyanine dyes derived from the nucleu of furo[(3,2-d)pyrazole;(3',2'-d)oxazole] were prepared. The electronic visible absorption spectra of all the new synthesized acyclic and cyclic merocyanine dyes were examined in 95 % ethanol solution to evaluate their spectral sensitization properties. Studying the electronic visible absorption spectra of cyanine dyes in 95 % ethanol solution have a great practical value and is very important study in the case of cyanine dyes because the extensive uses and applications of these dyes as photographic sensitizers for silver halide emulsion in photosensitive material industry for coloured and non coloured (black and white) films (cyanine dyes were originally used, and still are, to increase the sensitivity range of photographic emulsions, i.e. to increase the range of wavelengths which will form an image on the film). Structural characterization and identification was carried out via elemental analysis, visible spectra, mass, IR and 1H NMR spectroscopic data.
Novel acyclic merocyanine dyes and cyclic merocyanine dyes derived from the nucleu of furo[(3,2-d)pyrazole;(3',2'-d)oxazole] were prepared. The electronic visible absorption spectra of all the new synthesized acyclic and cyclic merocyanine dyes were examined in 95 % ethanol solution to evaluate their spectral sensitization properties. Studying the electronic visible absorption spectra of cyanine dyes in 95 % ethanol solution have a great practical value and is very important study in the case of cyanine dyes because the extensive uses and applications of these dyes as photographic sensitizers for silver halide emulsion in photosensitive material industry for coloured and non coloured (black and white) films (cyanine dyes were originally used, and still are, to increase the sensitivity range of photographic emulsions, i.e. to increase the range of wavelengths which will form an image on the film). Structural characterization and identification was carried out via elemental analysis, visible spectra, mass, IR and 1H NMR spectroscopic data.
Number of views: 1204 Download in PDF