Chemistry Journal of Moldova

DOI: dx.doi.org/10.19261/cjm.2017.413

 

Abstract (PDF)
Graphical Abstract: Ion-exchange properties of natural zeolites of Georgia with a relatively low Si/Al ratio have been studied: analcimes are characterized  by selectivity series: Na⁺>K⁺>Ag⁺>NH⁴⁺>Ca⁺²>Sr⁺²>Li⁺; for phillipsites selectivity sequences are different for calcium- and potassium forms; selectivity sequence for scolecite is: Sr⁺²>Ba⁺²>Rb⁺>Ca⁺²>Cs⁺>K⁺>NH⁴⁺>Na⁺>Mg⁺²>Li⁺>Cd⁺²>Cu⁺²> Mn⁺²> Zn⁺²>Co⁺²>Ni⁺².

 

DOI: dx.doi.org/10.19261/cjm.2017.383  

 
Abstract (PDF)

Graphical Abstract: Present work involves synthesis of NiO nanoparticles using Arabic gum by the sol-gel method. The synthesized NiO nanoparticles were characterized by Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FESEM) and X-ray powder diffraction (XRD). It was shown that the synthesized NiO nanoparticles of cubic phase have a spherical shape and an average size of 34 nm.

 

 

Abstract (PDF)
Graphical Abstract: This paper demonstrates the possibility to use ceftriaxone (CEFTR) active compound from expired Cefort®as additive in nickel electrodeposition from Watts baths. Electrochemical behaviour and the influence of CEFTR on nickel electroplating were studied by electrochemical methods. Experimental data recommends CEFTR as additive in nickel electroplating from Watts baths.

 

Graphical Abstract: The feasibility of using Retama raetam, for the cationic dye (methylene blue) adsorption from simulated aqueous solution, has been investigated as a low cost and an eco-friendly adsorbent. The methylene blue maximum adsorption occurred at pH 8 and the lowest adsorption occurred at pH 2. The apparent equilibrium was reached after 120 min. Adsorption modelling parameters for Freundlich and Langmuir isotherms were determined and, based on R2, various error distribution functions.

 

Graphical Abstract: In this study, we have shown that FDDNP as a functional fluorescent biomarker has high performance in near-infrared region. The best predicted working wavelength belongs to Ti:sapphire laser (880 nm). The employed near-infrared (NIR) wavelengths reduce scattering and maximize tissue penetration.

 

DOI: dx.doi.org/10.19261/cjm.2016.11(2).05

 

Graphical Abstract: Geometry optimizations at the UBP86/6-311++G** level of electronic structure theory have been performed for DDT, β-hexachlorocyclohexane, and heptachlor organic polychlorides and their positive and negative ions. The geometry optimization of the obtained neutral intermediate molecules after the first and second reducing by two electrons show that the electrochemical dehalogenation of the organic poychlorides is sequential.

DOI: dx.doi.org/10.19261/cjm.2016.11(2).09

 

Graphical Abstract: It is shown that the only reason of structural distortions of ketene molecule coordinated in the complexes VCp2-H2C2O (I) and Pt(PPh3)2-H2C2O (II) is the pseudo Jahn-Teller effect induced by the orbital charge transfers by coordination. The η2-(C-O) coordination and the in-plane distortion of ketene in the complex (I) is due to the PJTE induced by the back donation to its LUMO 3b2. The η2-(C-C) coordination mode, and the out-of-plane distortion of the molecule in the complex (II) is caused by two OSTs: from the HOMO 2b1 to the metal, and from the dxy-AO of Pt to the vacant 3b1 MO of ketene, thus being the result of the diorbital Pt-ketene interaction.

DOI: dx.doi.org/10.19261/cjm.2016.11(1).01

Graphical Abstract: No grounded mechanisms for Co-C vitamin B12 coenzyme bond breaking process and subsequent reactions have been found up to now. The influence of the mixing orbitals e.g. Pseudo-Jahn-Teller and similar effects on the reactions paths of bond-cleavage mechanisms of vitamin B12 co-factors must be taken into account. Afterward, the updated mechanisms of vitamin B12 bio-processes can be determined.

The article is Open Access by CC-BY 4.0 License

Cite this article as:

T. Spataru, F. Fernandez. The Nature of The Co-C Bond Cleavage Processes in Methylcob(II)Alamin and Adenosylcob(III)Alamin. Chemistry Journal of Moldova, 2016, 11(1), pp. 10-20. DOI: dx.doi.org/10.19261/cjm.2016.11(1).01

Article Source: The Nature of The Co-C Bond Cleavage Processes in Methylcob(II)Alamin and Adenosylcob(III)Alamin. 

Download article metadata:

CrossRef                       BibTeX                  CERIF

Google Scholar            DataCite               Dublin Core

 

DOI: dx.doi.org/10.19261/cjm.2016.11(1).08

Graphical Abstract: DFT method has been carried out to study the substitution effects of NO2 group on the electronic (ionization potential, electron affinity, electronegativity, hardness, softness and electrophilicity index) and IR spectral properties of biphenyl and derivative molecules by using the B3LYP functional and the 3-21G basis set, as well as the optimization structure. The calculated values of HOMO and LUMO energies, as well as predicted by ChemBioDraw program 1H and 13C NMR spectra for the studied compounds are in a good agreement with experimental data.

 

The article is Open Access by CC-BY 4.0 License

Cite this article as:

R.K. Al-Yasari. Studies of the Substitution Effects on the Electronic Properties for Biphenyl and Derivative Molecules by Using DFT Method. Chemistry Journal of Moldova, 2016, 11(1), pp. 61-68. DOI: dx.doi.org/10.19261/cjm.2016.11(1).08

Article Source: Studies of the Substitution Effects on the Electronic Properties for Biphenyl and Derivative Molecules by Using DFT Method. 

Download article metadata:

CrossRef                       BibTeX                  CERIF

Google Scholar            DataCite               Dublin Core