Chemistry Journal of Moldova

Physical chemistry and chemical physics

ELECTRON MICROSCOPY OF ANIONIC SURFACTANT-DIRECTED SYNTHESIS OF MAGNETITE NANOPARTICLES

Author(s):

Sharali Malik, Ian James Hewitt, Annie Katherine Powell


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.1
Pages: 69-73
Keywords: magnetite, magnetic nanoparticles, hydrothermal synthesis, drug delivery.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2016.11(1).09

Graphical Abstract:
 We have synthesized a variety of magnetite nanoparticles which appear to have biogenic signatures and could give insights into how the nanomagnetite particles form in biological systems, and how they are associated with Alzheimer’s disease. We have also synthesized mesoporous magnetite nanoparticles which have potential use in the targeted drug delivery.




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S. Malik, I.J. Hewitt, A.K. Powell. Electron Microscopy of Anionic Surfactant-Directed Synthesis of Magnetite Nanoparticles. Chemistry Journal of Moldova, 2016, 11(1), pp. 69-73. DOI: dx.doi.org/10.19261/cjm.2016.11(1).09

Article Source: Electron Microscopy of Anionic Surfactant-Directed Synthesis of Magnetite Nanoparticles

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DFT (B3LYP) COMPUTATIONAL STUDY ON THE MECHANISMS OF FORMATION OF SOME SEMICARBAZONES

Author(s):

Abdulfatai Siaka, Adamu Uzairu, Sulaiman Idris, Hamza Abba


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.1
Pages: 74-85
Keywords: semicarbazone, kinetics, bi- and unimolecular step, transition step, spontaneity.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2016.11(1).10

Graphical Abstract:
 Thermodynamic and kinetic mechanisms of forming six semicarbazones have been investigated computationally by DFT B3LYP method. All the reactions proceed via two transitions and include two consecutive steps: bimolecular and unimolecular. The computed transition steps have varying equilibrium constants values, enthalpy of activation and Gibbs energy of activation, depending on the semicarbazone involved.




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Cite this article as:
A. Siaka, A. Uzairu, S. Idris, H. Abba. DFT (B3LYP) Computational Study on The Mechanisms of Formation of Some Semicarbazones. Chemistry Journal of Moldova, 2016, 11(1), pp. 74-85. DOI: dx.doi.org/10.19261/cjm.2016.11(1).10

Article Source: DFT (B3LYP) Computational Study on The Mechanisms of Formation of Some Semicarbazones

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PHOTOELECTRIC PROPERTIES OF HETEROSTRUCTURES BASED ON PEPC AND MEH-PPV FILMS DOPED WITH ZINC OCTABUTYLPHTHALOCYANINE

Author(s):

Nicolay Davidenko, Irina Davidenko, Oleg Korotchenkov, Victor Kravchenko, Elena Mokrinskaya, Andrey Podolian, Sergey Studzinsky, Larisa Tonkopiyeva


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.1
Pages: 86-90
Keywords: organic heterostructures, MEH-PPV, metal complexes, photovoltaic effect.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2016.11(1).11

Graphical Abstract:
 Planar organic heterostructures were prepared using poly-N- epoxypropylcarbazole films and poly[2-methoxy-5-(2’-ethylhexyloxy)-1,4-phenylenevinylene] by the method of successive deposition adding 2,3,9,10,16,17,23,24-zinc octabutylphthalocyanine. Photoelectric, photodielectric and photovoltaic properties of the heterostructures were studied. 




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N. Davidenko, I. Davidenko, O. Korotchenkov, V. Kravchenko,  E. Mokrinskaya, A. Podolian, S. Studzinsky, L. Tonkopiyeva. Photoelectric Properties of Heterostructures Based on PEPC and MEH-PPV Films Doped with Zinc Octabutylphthalocyanine. Chemistry Journal of Moldova, 2016, 11(1), pp. 86-90. DOI: dx.doi.org/10.19261/cjm.2016.11(1).11

Article Source: Photoelectric Properties of Heterostructures Based on PEPC and MEH-PPV Films Doped with Zinc Octabutylphthalocyanine

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BENZOYL PEROXIDE DECOMPOSITION BY NITROGEN-CONTAINING CARBON NANOMATERIALS

Author(s):

Daryna Haliarnik, Oleg Petuhov, Olga Bakalinska, Tudor Lupascu, Mykola Kartel


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.1
Pages: 91-96
Keywords: carbon nanomaterials, activated carbon, benzoyl peroxide, catalytic activity, Michaelis constant.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2016.11(1).12

Graphical Abstract:
 The catalytic activities of nanoporous carbon materials, their modified forms and enzyme catalase was determined by calculation of Michaelis constants according to the kinetics of substrate decomposition. It is found that the catalytic activity of studied samples correlated with surface basicity and presence of quaternary nitrogen groups in structure.


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D. Haliarnik, O. Petuhov, O. Bakalinska, T. Lupascu, M. Kartel. Benzoyl Peroxide Decomposition by Nitrogen-Containing Carbon Nanomaterials. Chemistry Journal of Moldova, 2016, 11(1), pp. 91-96. DOI: dx.doi.org/10.19261/cjm.2016.11(1).12

Article Source: Benzoyl Peroxide Decomposition by Nitrogen-Containing Carbon Nanomaterials

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OXAZIRIDINE (C-CH3NO), C-CH2NO RADICALS AND CL, NH2 AND METHYL DERIVATIVES OF OXAZIRIDINE; STRUCTURES AND QUANTUM CHEMICAL PARAMETERS

Author(s):

Mohammad Taghi Taghizadeh, Morteza Vatanparast, Saeed Nasirianfar


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2015 Volume 10, no.2
Pages: 77-88
Keywords: oxaziridine, DFT, Fukui function, vertical ionization energy, adiabatic ionization energy.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2015.10(2).10

Graphical Abstract:
 Oxaziridine [c-CH3NO (X1A)], c-CH2NO (X2A) radicals and Cl, NH2 and methyl derivatives of oxaziridine structures have been optimized via DFTB3LYP level of theory using 6-311++G (d, p) basis set. Population analysis had been carried out. Vertical ionization energy (VIE) and adiabatic ionization energy (AIE), Fukui indices and some quantum chemical parameters were calculated. N-O bond was determined as weakest bond in oxaziridine triangle. The effect of electron withdrawing and electron donating groups on stability of weakest bond were assessed.


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OXAZIRIDINE (C-CH3NO), C-CH2NO RADICALS AND CL, NH2 AND METHYL DERIVATIVES OF OXAZIRIDINE; STRUCTURES AND QUANTUM CHEMICAL PARAMETERS (Supplementary material)

Author(s):

Mohammad Taghi Taghizadeh, Morteza Vatanparast, Saeed Nasirianfar


Field: Physical chemistry and chemical physics
Type:
Issue: 2015 Volume 10, no.2
Pages: 99-108
Keywords: oxaziridine, DFT, Fukui function, vertical ionization energy, adiabatic ionization energy.
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Graphical Abstract: Supplementary material contains Tables S1 to S9 and Figures S1 to S4.

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AN INVESTIGATION OF THE PROTONATION STATES OF HUMAN LACTOFERRIN IRON-BINDING PROTEIN

Author(s):

Lilia Anghel


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2015 Volume 10, no.1
Pages: 71-75
Keywords: lactoferrin, ionizable residues, protonation, continuum electrostatics.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2015.10(1).10

Graphical Abstract:
 In this study, the protonation states of ionizable groups of human lactoferrin in various conformations were investigated theoretically, at physiological pH (7.365). These calculations show that the transition of the protein from a conformation to another one is accompanied by changes in the protonation state of specific amino acid residues. 

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OXIDATION AND CHARACTERIZATION OF ACTIVE CARBON AG-5

Author(s):

Tatiana Goreacioc


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2015 Volume 10, no.1
Pages: 76-83
Keywords: active carbon, oxidation, surface properties, thermal analysis, infrared spectroscopy.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2015.10(1).11

Graphical Abstract:  
The surface chemistry of the commercial active carbon AG-5 has been modified by oxidation with concentrated nitric acid. The structural changes caused by oxidative treatment were estimated on the basis of nitrogen adsorption-desorption isotherms and thermal analysis. Boehm titration method and infrared spectral analysis have been used in order to evaluate surface chemistry characteristics of active carbon samples.

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TEMPERATURE DEPENDENCE OF 57Fe-MÖSSBAUER SPECTRA FOR A TRINUCLEAR SYSTEM

Author(s):

Dumitru Sirbu


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2015 Volume 10, no.1
Pages: 84-88
Keywords: ferrocene, terpyridine, Mӧssbauer, Debye temperature.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2015.10(1).12

Graphical Abstract:
 57Fe Mӧssbauer spectra were recorded for 1'-terpyridine ferrocenecarboxylic acid and [bis(1'-terpyridine ferrocenecarboxylic acid) Fe(II)]2+ in the temperature range 7 – 293 K. The temperature dependence of the Quadrupole Splitting, Isomer Shift and Debye-Waller factor are discussed. The Debye temperature, θD, for the iron nuclei in the investigated compounds was determined.

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ANTIOXIDANT PROPERTIES OF DIHYDROXYFUMARIC ACID AND ITS DIMETHYL ETHER: A COMPARATIVE DFT STUDY OF THEIR REACTIONS WITH THE STABLE RADICAL DPPH*

Author(s):

Mikhail Gorbachev, Natalia Gorinchoy, Ion Arsene


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2015 Volume 10, no.1
Pages: 89-94
Keywords: antioxidant activity, DPPH*, dihydroxyfumaric acid, dimethyl ether of dihydroxyfumaric acid, DFT calculations.
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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2015.10(1).13

Graphical Abstract:
 The preferred mechanism of the reaction of dihydroxyfumaric acid and its dimethyl ether with the free stable radical 1,1-diphenyl-2-picrylhydrazyl (DPPH*) was revealed by means of Density Functional Theory (DFT) calculations. The proposed mechanism has an ionic character and includes the formation of charge-transfer complexes as the main stage. It is also shown that the lower antioxidant activity of dimethyl ether of dihydroxyfumaric acid is caused by both its lower acidity (as compared with its precursor acid) and formation of more stable intermediates during its reaction with DPPH*. Our results allow one to rationalize the available experimental data.

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