Chemistry Journal of Moldova

Physical chemistry and chemical physics

TOPOLOGICAL ANALYSIS AND FREQUENCY DEPENDENT HYPERPOLARIZABILITY CALCULATIONS OF FDDNP: A DFT STUDY

Author(s):

Keivan Akhtari, Keyumars Hassanzadeh, Bahareh Fakhraei, Ghazal Akhtari


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.2
Pages: 84-92
Keywords: second-harmonic generation, FDDNP, near-infrared, QTAIM.
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DOI: 
dx.doi.org/10.19261/cjm.2016.11(2).04
 
Abstract (PDF)
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.

 

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DISPOSAL OF POISONOUS ORGANIC HALIDES BY USING THE ELECTROCHEMICAL METHOD: DFT SIMULATION

Author(s):

Tudor Spataru, Francisco Fernandez, Joseph W. Sista, Petru Spataru, Igor Povar


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.2
Pages: 93-98
Keywords: poisonous pesticides, organic chlorides, electrochemistry, DFT, carbon-chloride bonds.
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DOI:
 dx.doi.org/10.19261/cjm.2016.11(2).05
 
Abstract (PDF)
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.

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STRUCTURAL DISTORTIONS OF COORDINATED KETENE MOLECULE INDUCED BY THE PSEUDO JAHN-TELLER EFFECT

Author(s):

Natalia Gorinchoy


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.2
Pages: 99-104
Keywords: Pseudo Jahn-Teller effect, orbital charge transfers, ketene excited states, metal ketene complex.
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DOI:
 dx.doi.org/10.19261/cjm.2016.11(2).09
 
Abstract (PDF)
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.

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THE NATURE OF THE Co-C BOND CLEAVAGE PROCESSES IN METHYLCOB(II)ALAMIN AND ADENOSYLCOB(III)ALAMIN

Author(s):

Tudor Spataru, Francisco Fernandez


Field: Physical chemistry and chemical physics
Type: Review
Issue: 2016 Volume 11, no.1
Pages: 10-20
Keywords: vitamin B12, mechanism, bio-catalysis, Pseudo-Jahn-Teller effect, DFT, MCSCF.
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Abstract (PDF)

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.




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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

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STUDIES OF THE SUBSTITUTION EFFECTS ON THE ELECTRONIC PROPERTIES FOR BIPHENYL AND DERIVATIVE MOLECULES BY USING DFT METHOD

Author(s):

Rajaa Khedir Al-Yasari


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.1
Pages: 61-68
Keywords: DFT calculation, electronic properties, IR and NMR spectra, biphenyl molecule.
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Abstract (PDF)

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.


 

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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

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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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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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