Vol. 8 & Issue 3 ; Section A : Chemical Sciences

Date : May 2018 to July 2018

 

Synthesis, Crystal Structure, Vibrational Spectroscopy and Theoretical Studies of Catena-Poly [[Silver (I)-μ-Piperazine-Ƙ2 N: N’] Nirate]

Chaima Bejaoui, Iness Ameur, Najoua Derbel and Sonia Abid,

JCBPS; Section A; May 2018 – July - 2018, Vol. 8, No. 3; 301-308.

[DOI: 10.24214/jcbps.A.8.3.30108]

  • Abstract

    A novel silver polymer {[Ag(pip)NO3]}n was synthesized and its crystal structure is determined by single crystal X-ray diffraction analyses. The title compound crystallizes in the monoclinic space group P 21/c. Its crystal structure consists of adjacent chains of formula {[Ag(C4N2H10)]+}∞ connected through weak (N,C)−H⸱⸱⸱O interactions into the three-dimensional supramolecular framework. The DFT study is based on B3LYP/LanL2DZ of molecular structure and vibrational spectrum of this compound. Good consistency is found between the calculated and experimental frequencies

Studies on molecular structure, chemical reactivity, second order perturbation theory and first hyperpolarizability analysis of spiroconjugated TTFs

Tahar Abbaz, Amel Bendjeddou and Didier Villemin,

JCBPS; Section A; May 2018 – July - 2018, Vol. 8, No. 3; 309-324.

[DOI: 10.24214/jcbps.A.8.3.30924]

  • Abstract

    We present a theoretical study of spiroconjugated TTFs 1-4 employing DFT/B3LYP method with 6-31G (d,p) basis set. A molecular electrostatic potential map (MEP), global and local reactivity descriptors have been computed to predict reactivity and reactive sites on the molecules. In addition, a detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecules were analyzed using natural bond orbital (NBO) analysis. The frontier molecular orbital analysis is used to determine the charge transfer within the molecules. The NLO properties were evaluated by the determination of first hyperpolarizabilities of the title compounds.

Influence of Punica Granatum plant extract on corrosion of aluminum in 1 M HCl

A.S.Fouda, Shady M. El – Dafrawy, Ali M. El-Azaly  and Eslam S. El-hussieny,

JCBPS; Section A; May 2018 – July - 2018, Vol. 8, No. 3; 325-343.

[DOI: 10.24214/jcbps.A.8.3.32543]

  • Abstract

    Punica Granatum Extract (PGE) is a corrosion inhibitor used for Al alloy in 1.0 M HCl solution utilizing weight loss (WL), Tafel polarization (PP), electrochemical impedance spectroscopy (EIS) and electrochemical frequency modulation (EFM) techniques. A scanning electron microscope (SEM) has utilized to determine the surface morphology for Al. The temperature influence on corrosion performance with the appending of several doses was considered in the range of 25-45 ºC by WL. PP diagrams illustrate that PGE is a mixed inhibitor. The protection efficiency (IE), increased by increasing PGE concentration and with increasing temperature of solution. Temkin’s adsorption isotherm was found to be the suitable isotherm to express adsorption of the extract on surface of Al. The activation and adsorption parameters had measured and discussed. Chemical and electrochemical techniques were utilized to get results which were found to be in good agreement.

Application of Full Factorial Design for single super phosphate production from Abu Tartur Phosphate Rocks

F. A. EL-Saied, A. E. M. Hussein, R. M. wagdy, M. H. Taha, A. M. Masoud and A. M. Hassaan,

JCBPS; Section A; May 2018 – July - 2018, Vol. 8, No. 3; 344-360.

[DOI: 10.24214/jcbps.A.8.3.34460]

  • Abstract

    The multivariate 24 full factorial methodologies is used to study the effect of different parameters on the single super phosphate production using Abu Tartur Phosphate ore and sulfuric acid solutions . The full factorial design has been performed to improve the P2O5 Conversion %, for single super phosphate production. Four factors were taken into consideration in the experimental planning: acid concentration, time reaction, particle size and solid/ liquid ratio. The analysis of variance (ANOVA) has been used to determine the main effects and interactions between the studied factors. According to The optimum conditions have been determined as, acid concentration of 70 %, time reaction of 5 min, particle size of 80% finance and solid/ liquid ratio, g /ml of 1:2 .Under these optimum conditions, the P2O5 Conversion is 80.7 %.