1 June 10, 2019
Articles and Statements Theoretical
1. A. Barhoumi, M.El idrissi, A. Zeroual, S. Bakkas, A. El Hajbi, A. Tounsi
Theoretical Study of the Regioselectivity of the Reaction Between Diethyl(Trichloromethy1)Phosphonateand Triethylphosphite Using the DFT Method
European Reviews of Chemical Research, 2019, 6(1): 3-11.
Number of views: 1079 Download in PDF
2. H. Essassaoui, M. El idrissi, R. Bouhdadi, M. Echajia, A. Zeroual, A. Tounsi, M. MbarkiEuropean Reviews of Chemical Research, 2019, 6(1): 3-11.
Abstract:
In this study we used the DFT/B3LYP/6-311G(d,p) quantum mechanical method to propose a theoretical explanation of the regioselectivity observed experimentally in the reaction between diethyl(trichloromethy1)phosphonate and triethylphosphite using a variety of approaches, notably frontier molecular orbital theory and calculation of activity energies and reactivity indices. Our results show that triethylphosphite functions as a nucleophile while diethyl(trichloromethy1) phosphonate behaves as an electrophile. The nucleophilic attack takes place preferentially at the chlorine atom of diethyl (trichloromethy1)phosphonate rather than at the carbon, and the reaction is polar and regioselective.
In this study we used the DFT/B3LYP/6-311G(d,p) quantum mechanical method to propose a theoretical explanation of the regioselectivity observed experimentally in the reaction between diethyl(trichloromethy1)phosphonate and triethylphosphite using a variety of approaches, notably frontier molecular orbital theory and calculation of activity energies and reactivity indices. Our results show that triethylphosphite functions as a nucleophile while diethyl(trichloromethy1) phosphonate behaves as an electrophile. The nucleophilic attack takes place preferentially at the chlorine atom of diethyl (trichloromethy1)phosphonate rather than at the carbon, and the reaction is polar and regioselective.
Number of views: 1079 Download in PDF
Quantum Mechanical Descriptors of Indazole-Containing Derivatives Using the DFT Method
European Reviews of Chemical Research, 2019, 6(1): 12-22.
Number of views: 1047 Download in PDF
3. M. Jouaiti, B. Mekkaoui, A. Barroug, M. El idrissi, R. Lbibb, L. Lâallam, A. JouaitiEuropean Reviews of Chemical Research, 2019, 6(1): 12-22.
Abstract:
Indazole-containing derivatives represent one of the most important heterocycles in drug molecules. Diversely substituted indazole derivatives bear a variety of functional groups and display versatile biological activities; hence, they have gained considerable attention in the field of medicinal chemistry. In this paper, 1H-Indazole and 2H- indazole are optimized by B3LYP/6-311G (d,p) level of theory and ionization potential (IP), electron affinity (EA), and other MDs are determined. Further, non-linear optical (NLO) descriptors such as dipole moment (DM) and polarizability (α) are also determined.
Indazole-containing derivatives represent one of the most important heterocycles in drug molecules. Diversely substituted indazole derivatives bear a variety of functional groups and display versatile biological activities; hence, they have gained considerable attention in the field of medicinal chemistry. In this paper, 1H-Indazole and 2H- indazole are optimized by B3LYP/6-311G (d,p) level of theory and ionization potential (IP), electron affinity (EA), and other MDs are determined. Further, non-linear optical (NLO) descriptors such as dipole moment (DM) and polarizability (α) are also determined.
Number of views: 1047 Download in PDF
Experimental and Theoretical Elaboration of Phase Diagram for the Ternary System Ni(NO3)2-Al(NO3)3-H2O at 20°C
European Reviews of Chemical Research, 2019, 6(1): 23-28.
Number of views: 991 Download in PDF
4. H.A. ShindyEuropean Reviews of Chemical Research, 2019, 6(1): 23-28.
Abstract:
The solid-liquid equilibrium of the ternary system of H2O - Al(NO3)3 - Ni(NO3)2 were studied using a synthesis process based on conductivity measurements. The isotherm was experimentally established at a 30 °C. The aim of our work is to validate the results obtained experimentally by an algorithm based on the Pitzer equations as well as the Nelder-Mead simplex method, which is an optimization method for multivariate function. A comparison between the obtained isotherm from the experimental data and the elaborated one using Pitzer model has confirmed our results.
The solid-liquid equilibrium of the ternary system of H2O - Al(NO3)3 - Ni(NO3)2 were studied using a synthesis process based on conductivity measurements. The isotherm was experimentally established at a 30 °C. The aim of our work is to validate the results obtained experimentally by an algorithm based on the Pitzer equations as well as the Nelder-Mead simplex method, which is an optimization method for multivariate function. A comparison between the obtained isotherm from the experimental data and the elaborated one using Pitzer model has confirmed our results.
Number of views: 991 Download in PDF
Synthesis of Different Classes of Polyheterocyclic Cyanine Dyes: a Review
European Reviews of Chemical Research, 2019, 6(1): 29-46.
Number of views: 1164 Download in PDF
5. European Reviews of Chemical Research, 2019, 6(1): 29-46.
Abstract:
In this review paper some synthesis of different classes of polyheterocyclic cyanine dyes have been reviewed. In this paper review detailed synthesis steps for the synthesis of some polyheterocyclic cyanine dyes were represented via equations. This is covers the synthesis of polyheterocyclic monomethine cyanine dyes (simple cyanine dyes), dimethine cyanine dyes, trimethine cyanine dyes (carbocyanine dyes), pentamethine cyanine dyes (dicarbocyanine dyes), styryl cyanine dyes (hemicyanine dyes), aza-styryl cyanine dyes (aza-hemicyanine dyes) and apocyanine dyes. Besides, in the introduction section of this review paper some light is focused on some important uses, applications, characterizations and properties of cyanine dyes. This review paper is very readable, informative, and useful for synthetic dye chemists, researchers and students who looks for the different methods in the synthesis and preparation of various classes of polyheterocyclic cyanine dyes. In addition, this paper review can be used and/or will be most valuable as a thesis and/or as a note book for student lectures, particularly for the post graduate students and researchers in the field of heterocyclic and/or cyanine dyes chemistry. This special and/or specific type of collective review in the synthesis of different classes of only polyheterocyclic cyanine dyes has been paid no attention and is absence in the chemistry literature.
In this review paper some synthesis of different classes of polyheterocyclic cyanine dyes have been reviewed. In this paper review detailed synthesis steps for the synthesis of some polyheterocyclic cyanine dyes were represented via equations. This is covers the synthesis of polyheterocyclic monomethine cyanine dyes (simple cyanine dyes), dimethine cyanine dyes, trimethine cyanine dyes (carbocyanine dyes), pentamethine cyanine dyes (dicarbocyanine dyes), styryl cyanine dyes (hemicyanine dyes), aza-styryl cyanine dyes (aza-hemicyanine dyes) and apocyanine dyes. Besides, in the introduction section of this review paper some light is focused on some important uses, applications, characterizations and properties of cyanine dyes. This review paper is very readable, informative, and useful for synthetic dye chemists, researchers and students who looks for the different methods in the synthesis and preparation of various classes of polyheterocyclic cyanine dyes. In addition, this paper review can be used and/or will be most valuable as a thesis and/or as a note book for student lectures, particularly for the post graduate students and researchers in the field of heterocyclic and/or cyanine dyes chemistry. This special and/or specific type of collective review in the synthesis of different classes of only polyheterocyclic cyanine dyes has been paid no attention and is absence in the chemistry literature.
Number of views: 1164 Download in PDF