Earthline Journal of Chemical Sciences

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EISSN : 2581-9003
Published by: Earthline Publishers (10.34198)
Total articles ≅ 97
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Lemi Türker
Earthline Journal of Chemical Sciences, Volume 6, pp 215-228; https://doi.org/10.34198/ejcs.6221.215228

Abstract:
TNAZ is a thermally stable high energy explosive molecule. In the present study, some ionic forms of it have been investigated within the limitations of density functional theory at the level of UB3LYP/6-311++G(d,p). Various properties (including structural, electronic, spectral and quantum chemical) are obtained and discussed.
Francisco Sánchez-Viesca, Reina Gómez
Earthline Journal of Chemical Sciences, Volume 6, pp 209-214; https://doi.org/10.34198/ejcs.6221.209214

Abstract:
The recent interest for new applications of methylene blue as a promising drug for several important ailments prompted us to fill unknown aspects related to this compound. Since there is no mechanism on the Caro synthesis of methylene blue, we provide the electron flow, step by step, from the starting N,N-dimethylphenylenediamine to the dibenzothiazine derivative. It is a free radical generation system due to the oxidizing properties of ferric chloride. We pointed out the alternative reactions that take place with hydrogen sulphide, the reducer from which the thiazine ring is formed.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 6, pp 165-208; https://doi.org/10.34198/ejcs.6221.165208

Abstract:
In recent years progressively increasing terrorist activities, which use homemade explosives; such as acetone peroxide and other cyclic organic peroxides have led to worldwide awareness by security and defense agencies. Then the development of methodologies for the detection of cyclic organic peroxides have become an urgent need. Until quite recently, most of the current technology in use for trace detection of explosives had been unable to detect these energetic compounds. Differences in physical properties between cyclic organic peroxides is the main barrier for the development of a general method for analysis and detection of the peroxide explosives. In this short review, the most relevant contributions related to preparation, characterization and detection of the most important cyclic organic peroxides have been presented. It also includes few recent investigations about the toxicity and metabolism of some peroxide explosives.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 6, pp 155-163; https://doi.org/10.34198/ejcs.6221.155163

Abstract:
The present article considers isomerism, which is one of the most important topics of chemistry. A model is proposed in 2D and 3D-Euclidean geometry starting from the very fundamental concepts and has established certain geometrical relationships between the mass of a molecule and its bonds and atoms. Some crucial angles are defined. Certain mathematical analysis have been presented as well.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 6, pp 119-135; https://doi.org/10.34198/ejcs.6121.119135

Abstract:
The present treatment deals with an unusual composite of TNAZ that is TNAZ+ nSe(n:1,2) within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). TNAZ is an insensitive high explosive material. Since, selenium atom in its ground state has two unpaired electrons, the composites are considered in their singlet, triplet and quintet states. Selenium and TNAZ interact at different extents and the systems are electronically stable but TNAZ+2Se (singlet) structurally decomposes by the elongation of one of the geminally substituted nitro groups. Modeling studies indicate that the N-O bond elongation in the composite mentioned occurs only if azetidine ring is present with or without the nitramine bond. For the composites various structural, electronic and quantum chemical data have been harvested and discussed.
Moussa Faye, Papa Aly Gaye, Mouhamadou Moustapha Sow, Moussa Dieng, Farba Bouyagui Tamboura, Nathalie Gruber, Mohamed Gaye
Earthline Journal of Chemical Sciences, Volume 6, pp 99-117; https://doi.org/10.34198/ejcs.6121.99117

Abstract:
The use of N'–(1–(pyridin–2–yl)ethylidene)nicotinohydrazide (HL) in lanthanide(III) chemistry has yielded one mononuclear and one dinuclear complexes. The 1:1 Nd(NO3)3.6H2O or Pr(CH3COO)3.6H2O/HL in methanol afforded the complexes [Nd (HL)2(NO3)2(H2O)2].(NO3) (1) and {[Pr(L)(h2–OOCCH3)(H2O)](h1:h2:m–OOCCH3)2[Pr (L)(h2–OOCCH3)(H2O)]} (2). The structures of the complexes were solved by single crystal X–ray crystallography. In the mononuclear complex, the Nd3+ atom is coordinated by two neutral molecules of ligand acting in tridentate fashion, two nitrate anions acting in bidentate manner and two coordinated water molecules yielding a twelve–coordinated Nd atom. In the complex (2) the Pr3+ atoms are doubly bridged by two acetates anions and each metal ion is coordinated by one tridentate monodeprotonated molecule ligand, one bidentate acetate group and one coordinated water molecule. Each Pr3+ atom is nine–coordinated with an environment best described as a tricapped prismatic geometry. Complex 1 crystallizes in the monoclinic space group C2/c with the following parameters: a = 22.7657(8) Å, b = 8.4276(3) Å, c = 18.0831(7) Å, b = 114.851(2)°, V = 3148.2(2) Å3, Z = 4, R1 = 0.032, wR2 = 0.098. Complex 2 crystallizes in the monoclinic space group P21/n with the following parameters: a = 11.5388(6) Å, b = 14.1087(8) Å, c = 12.2833(6) Å, b = 102.211(2)°, V = 1954.45(18) Å3, Z = 2, R1 = 0.029, wR2 = 0.066. The supramolecular structures are consolidated by multiple hydrogen bonds.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 6, pp 85-98; https://doi.org/10.34198/ejcs.6121.8598

Abstract:
The present study considers some trinitroazetidine isomers within the realm of density functional theory (B3LYP/6-311++G(d,p)). One of the isomers considered is 1,3,3-trinitroazetidine (TNAZ) which is the well known insensitive high energy explosive material. Various structural, energetic, quantum chemical and spectral properties of the isomers have been harvested and discussed. Some of the isomers have nitramine bonds and some possess only C-NO2 bonds. The results indicate that the nitramine moiety somewhat destabilizes the structure electronically but increases the impact insensitivity.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 6, pp 65-84; https://doi.org/10.34198/ejcs.6121.6584

Abstract:
TNAZ is an insensitive explosive material having a 4-membered azetidine ring system which has three nitro groups substituted, one of them is a nitramine type. In the present density functional treatise at the level of B3LYP/6-311++G(d,p), the 4-membered ring of TNAZ is compressed diagonally either along the X- or Y-axis direction. Various properties (including energies, quantum chemical and spectral etc.) in the perturbed systems have been searched and discussed.
Oluwaseun Adelaja, Tajalli Keshavarz, Godfrey Kyazze
Earthline Journal of Chemical Sciences, Volume 6, pp 37-63; https://doi.org/10.34198/ejcs.6121.3763

Abstract:
In this study, tubular microbial fuel cells (MFCs) were inserted into phenanthrene-contaminated water-logged soil in order to evaluate their treatment efficiency and overall system performance within 60 days’ incubation period. At day 10, phenanthrene degradation rates were found to decrease with increasing distance from the anodes from 50-55 % at 2 cm to 38-40 % at 8 cm. Bromate (used as a catholyte) removal in both MFCs was about 80-95 % on average which is significantly higher than the open circuit controls (15-40 %) over the 60day period. Total chemical oxygen demand removal (72.8 %) in MFCs amended with surfactants was significantly higher than MFCs without surfactant (20 %). This suggests that surfactant addition may have enhanced bioavailability of not only phenanthrene, but other organic matter present in the soil. The outcomes of this work has demonstrated the simultaneous removal of phenanthrene (86%) and bromate (95%) coupled with concomitant bioelectricity generation (about 4.69 mWm-2) using MFC systems within a radius of influence (ROI) up to 8 cm. MFC technology may be used for in situ decontamination of soils due to its potential detoxification capacity and could be deployed directly as a prototype-MFC design in field applications.
Lemi Türker
Earthline Journal of Chemical Sciences, Volume 6, pp 23-36; https://doi.org/10.34198/ejcs.6121.2336

Abstract:
An insensitive explosive material, ANTA, and some of its prototropic tautomers have been considered within the constraints of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ (partly). Various energetic, quantum chemical and spectral properties have been obtained and discussed. The NICS(0) values have been obtained and contemplated on them.
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