Earthline Journal of Chemical Sciences

Earthline Journal of Chemical Sciences

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  • Publisher: Earthline Publishers
  • Country of publisher: india
  • Date added to EuroPub: 2019/Sep/29

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  • Year open access content began: 2019
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This journal has '17' articles

Some DADNE Embedded Push-Pull Type Structures - A DFT Study

Some DADNE Embedded Push-Pull Type Structures - A DFT Study

Authors: Lemi Türker
Year: 2019, Volume: 2, Number: 1
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Abstract

In the present study, some diaminodinitroethylene, (geminal (FOX-7) and cis-DADNE) embedded isomeric structures (C4H2N4O6) are considered. They are consisted of a five or a six-membered ring having DADNE moiety (linked across the amino groups of DADNE) and two exocyclic keto groups. The structures have been subjected to density functional treatment at the levels of B3LYP/6-31G(d,p) and ωB97X-D/6-31G(d,p). Some geometrical, quantum chemical, spectral and thermodynamic properties are obtained and discussed. Also bond dissociation energies for the scission of C-NO2 bonds are calculated at the level of UB3LYP/6-311++G(d,p) and found that the DADNE embedded structures have less stable C-NO2 bond as compared to FOX-7.

Keywords: FOX-7, DADNE, explosive, push-pull, oxygen balance, impact sensitivity, bond dissociation energy.
Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach

Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach

Authors: Tadege Belay
Year: 2019, Volume: 2, Number: 1
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Abstract

Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when it reacts with aldehyde oxidase. Similarly, the effect of chalcogen replacement on nucleophilic reaction and charge density distribution on the substituted analogs of formaldehyde and their behavior during catalysis has never been studied. Therefore, the research is intended to probe the most tractable substrate that interacts to the reductive half-reaction active site of AO. Therefore, a density functional theory of the B3LYP correlation functional formalism (DFT-B3LYP) methods was used to generate several parameters from the electronic structure calculations. Accordingly, the higher percentage (%) contribution to HOMO and energy barrier (kcal/mol) (0.099, -7.185040E+04) makes formaldehyde as the favored substrate for aldehyde oxidase, compared to thioformaldehyde (-0.245, -2.745113E+05) and selenoformaldehyde (-0.175, -1.529992E+06), respectively. In addition, the transition state structures for the active site bound to formaldehyde (ACT-FA), thioformaldehyde (ACT-THIO FA), and selenoformaldehyde (ACT-SELENO FA), respectively, were confirmed by one imaginary negative frequency (S-1) (-328.44, -430.266, and -624.854).

Keywords: aldehyde oxidase, formaldehyde, thioformaldehyde, selenoformaldehyde, chalcogen, oxidative hydroxylation, DFT-B3LYP.
Pumiliotoxin-B and Some of its Isomeric Structures - A DFT Study

Pumiliotoxin-B and Some of its Isomeric Structures - A DFT Study

Authors: Lemi Türker
Year: 2019, Volume: 2, Number: 1
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Abstract

Pumiliotoxin-B is an alkaloid produced by dart-poison frogs which are colorful and petite amphibians native to Caribbean region. In the present density functional treatment at the level of B3LYP/6-31G(d), pumiliotoxin-B and some of its isomeric structures are considered. Some structural and molecular orbital characteristics of them are investigated. These isomeric structures of pumiliotoxin-B include the enol and keto tautomers as well as the epoxide built on the double bond having E configuration. The calculations have indicated the enol form to be more stable than the keto form, which might be attributed to possibility of more and better hydrogen bonding facility in the enol form. Another striking result obtained by both the thermodynamic and molecular orbital calculations is that the enol form is more stable than pumiliotoxin-B in vacuum conditions.

Keywords: pumiliotoxin-B, PTX-B, poison dart frog, Dendrobatidae, DFT.
Enhancement of Thermoelectric Properties of P3HT by Addition of Carbon Nanotubes

Enhancement of Thermoelectric Properties of P3HT by Addition of Carbon Nanotubes

Authors: . Arif, Muhammad Tahir, Hijaz Ahmad
Year: 2019, Volume: 2, Number: 1
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Abstract

In this paper, the enhancement in the thermoelectric properties of the organic semiconducting material, poly(3-hexylthiophene) (P3HT) by addition of carbon nanotubes (CNTs), have been studied for applications in the renewable energy. For this purpose, the thin film of P3HT: CNTs blend has been deposited on the glass substrate by drop casting technique. The blend is prepared by the ratio of 10: 0.5 mg of P3HT: CNTs at room temperature in chloroform. The thickness of P3HT: CNTs nanocomposite found by ellipsometer was 2570 nm. The Seebeck coefficient of the film is measured to be 58.18 \mu V/K and the electrical conductivity of nanocomposite was 254 S/cm found by four probe method. The bandgap of P3HT: CNTs nanocomposite was 1.4 eV measured by UV-Vis spectrometer. In this blend, the CNTs are used for enhancement of the thermoelectric properties of the film. The films are also characterized by different material characterization techniques. These characterizations are correlated with the thermoelectric properties of the material. The optimized value of the figure of merit (ZT) for the thin film has been achieved ZT = 0.14 for the P3HT: CNTs nanocomposites

Keywords: P3HT, carbon nanotubes, scanning electron microscopy, X-ray diffraction, Seebeck coefficient.
Contemplation on Alizarin Blue - A DFT Treatment

Contemplation on Alizarin Blue - A DFT Treatment

Authors: Lemi Türker
Year: 2019, Volume: 1, Number: 2
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Abstract

Primarily Alizarin blue is an important acid-base indicator, exhibiting color change at different pH values in the acid and also base ranges. It is also used as microbiological staining agent. It is in theory capable of forming various tautomers and zwitterions. In the present study, within restrictions of density functional theory at the level of B3LYP/6-31G(d), some tautomeric and zwitterionic forms of it have been investigated. Some physicochemical, structural properties as well as stabilities, energies, IR and UV-VIS spectra are considered.

Keywords: Alizarin blue, Alizarin blue R, tautomerism, dye, DFT.
Comparative Amino Acid Compositions of Uvaria chamae Stem Bark and Poly Herbal Mixture

Comparative Amino Acid Compositions of Uvaria chamae Stem Bark and Poly Herbal Mixture

Authors: P. M. Aja, E. U. Ekpono, N. A. Obasi, D. C. Obasi, J. Nwaeke
Year: 2019, Volume: 2, Number: 1
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Abstract

The study evaluated comparative amino acids compositions of Uvaria chamae stem bark and Ruzu bitters. The amino acids compositions were determined using amino acid analyzer. The result of amino acid composition showed that eighteen amino acids were detected in both samples. Ten of the detected amino acids were essential amino acids and eight were non-essential. Glumatic acid had the highest concentration of 10.90 and 5.15 g/100g protein in Uvaria chamae stem bark and Ruzu bitters followed by aspartic acid with values of 8.40 and 3.44 g/100 g protein in Uvaria chamae stem bark and Ruzu bitters respectively. Leucine was the next amino acid in Uvaria chamae stem bark and Ruzu bitters followed by arginine. Uvaria chamae stem bark had the highest level of total amino acids of 72.66 g/100 g protein and Ruzu bitters had 32.17 g/100 g protein. For the EAA, it was 34.41 g/100 g for Uvaria chamae >17.44 g/100 g for Ruzu bitter. The highest essential amino acid (EAA) was leucine (6.13 and 3.56 g/100 g) in Uvaria chamae stem bark and Ruzu bitters. The total sulphur amino acid was generally low at 1.01-1.78 g/100 g but the % Cysteine in total sulphur amino acid (TSAA) was slightly high at 47.05% for Ruzu bitters but lower in Uvaria chamae stem bark (27.44%). The percentage coefficient variance (CV %) of the amino acid values were generally high with the exception of isoleucine, phenylalanine, lysine, methionine, leucine, cysteine and alanine with respective CV % values of 27.32, 31.97, 33.68, 37.50, 37.53, 38.81 and 39.05 while rest of CV % values ranged from 50.69-94.53 showing the gap of the amino acid values in the two samples to each other. The results of this study indicate that Uvaria chamae stem bark is richer in essential amino acid while % Cys/TSAA value is higher in Ruzu bitters.

Keywords: amino acid, Uvaria chamae, Ruzu bitters, comparative study.
Analysis of Heavy Metal in Water used for Irrigation, Soil and Some Vegetables grown around Tin Mine Areas of Heipang District, Barkin-Ladi Local Government of Plateau State

Analysis of Heavy Metal in Water used for Irrigation, Soil and Some Vegetables grown around Tin Mine Areas of Heipang District, Barkin-Ladi Local Government of Plateau State

Authors: Agustina Onyebuchi Ijeomah, Rebecca Ngoholve Vesuwe, Bitrus Pam
Year: 2019, Volume: 2, Number: 1
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Abstract

Vegetables growing in mining areas have become a serious food safety concern because of the high levels of heavy metals always associated with mining. In this study, water used for irrigation, soil, cabbage, green pepper and green beans grown in tin mine areas of Heipang District, Barkin-Ladi LGA of Plateau State were analyzed for lead, cadmium and zinc, using Atomic Absorption Spectrophotometer (AAS). The concentrations of the heavy metals in water, soil, vegetables were all in the order Pb, >> Cd > Zn. In the vegetables, the order was: Pb → cabbage > green beans > green pepper; Cd → green beans > cabbage > green pepper; Zn → cabbage > green pepper = green beans. The transfer factors for all the metals (heavy metal in plant / heavy metal in soil) ranged from 0.95 to 1.48. There were high levels of Pb and Cd in all the vegetables, which may be attributed to the metals in the water used for irrigation. Whilst the concentration of Zn in all the samples were lower than recommended limits, the levels of Pb and Cd in the water, soil and vegetables were higher than the WHO/FEPA standard recommended limits reported for vegetables. The Cd concentrations of the vegetables also exceeded the tolerance thresholds for animals and human beings and therefore consumption of vegetable from the area would endanger the health of the population.

Keywords: Heipang, irrigation, heavy metals, mine-ponds.
Epoxides of DADNE Isomers - A DFT Study

Epoxides of DADNE Isomers - A DFT Study

Authors: Lemi Türker
Year: 2019, Volume: 2, Number: 1
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Abstract

Diaminodinitroethylene (DADNE) has three constitutional isomers; cis, trans and geminal. In the present study, epoxides of these isomers are considered within the restrictions of density functional theory at the level of UB3LYP/6-31G(d,p). Certain geometrical and quantum chemical properties of them are computed. The homolytic dissociation energy for C-NO2 bond in each case has been calculated at the level of UB3LYP/6-311++G(d,p). Based on the calculations performed, certain predictions are made for the impact sensitivities and specific impulse values of these epoxide derivatives of DADNE isomers.

Keywords: DADNE, FOX-7, epoxide, explosives, diaminodinitroethylene, density functional theory.
Application of Snail Shell Chitosan as a Bioadsorbent in Removal of Copper (II) Ions from Wastewater

Application of Snail Shell Chitosan as a Bioadsorbent in Removal of Copper (II) Ions from Wastewater

Authors: Oyekunle Ifeoluwa Peter, Oyegoke Jamal Adeyinka, Raji Ahmed Akolade
Year: 2019, Volume: 2, Number: 1
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Abstract

Recently, various adsorbents have been employed in removing different heavy metals from wastewater particularly those that are toxic to man. This study was therefore conducted to examine the potency of chitosan obtained from snail shells to remove copper from wastewater by adsorption. The chitosan was subjected to Fourier transform infrared (FTIR) analysis which showed a strong band at 3425.69cm-1 that can be attributed to N-H and O-H stretching. The peak observed at 2939.61cm-1 indicated symmetric alkane -C-H stretching vibration or -OH stretch of carboxylic acids while that of 2546.12cm-1 can be assigned to -C≡C stretching vibration of alkynes. The presence of residual N acetyl group was confirmed by the peak at 1643.41cm-1 (C=O stretching of amide I) and the peak at 1489.10cm-1 may be attributed to glycosidic linkage. The absorption band at 1149.61cm-1 can be attributed to be asymmetric stretching of the C-O-C bridge. The adsorption of copper by the chitosan was also studied under the effects of some process parameters and it was observed that removal efficiency of the chitosan increased with increase in contact time, adsorbent dosage and pH but decreased with increase in initial metal concentration. The adsorption of the copper ions was found to be aided by the presence of amine functional group on the chitosan and the mechanism of adsorption was chemisorption as the equilibrium data obtained from the study fitted better into the Langmuir isotherm model.

Keywords: wastewater, chitosan, Langmuir, FTIR, adsorbents, copper.
Comparative Amino Acid Compositions of Curculigo pilosa Root and Citrullus colocynthis Fruit Bark

Comparative Amino Acid Compositions of Curculigo pilosa Root and Citrullus colocynthis Fruit Bark

Authors: P. M. Aja, D. C. Obasi, N. A. Obasi, E. U. Ekpono, J. N. Obasi
Year: 2019, Volume: 2, Number: 1
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Abstract

The study evaluated comparative amino acids compositions of Curculigo pilosa roots and Citrullus colocynthis fruit bark. The amino acids compositions were determined using amino acid analyzer. The results of amino acid compositions showed that eighteen amino acids were detected in both samples. Ten of the detected amino acids were essential amino acids and eight were non-essential. Glumatic acid had the highest concentration of 11.20 and 11.98 g/100g protein in Curculigo pilosa roots and Citrullus colocynthis fruits respectively. Leucine was the second highest concentrated amino acid in Curculigo pilosa roots and Citrullus colocynthis fruits with the values of 8.17 and 7.24 g/100g protein respectively. Histidine was the third highest amino acid in Curculigo pilosa roots while Citrullus colocynthis fruits had very low histidine level. The fourth highest amino was arginine in both samples. The percentage coefficient of variance (CV %) of the amino acid values were generally low with the exception of histidine with CV % value of 88.98 while rest of CV % values ranged from 0-26.92 showing the closeness of the amino acid values in the two samples to each other. Total amino acids (TAA) for Curculigo pilosa roots and Citrullus colocynthis fruits were 78.92 and 72.47 g/100g protein while the total essential amino acids (TEAAs) of Curculigo pilosa roots and Citrullus colocynthis fruits are 41.21 and 34.04 g/100g protein respectively. Percentage cysteine in (total sulphur amino acids) TSAA were 22.52 and 30.32 g/100g protein for Curculigo pilosa roots and Citrullus colocynthis fruits respectively. The results of this study indicate that Curculigo pilosa roots and Citrullus colocynthis fruits are rich in essential amino acid while their % Cysteine/TSAA values were relatively low.

Keywords: comparative analysis, amino acids, Curculigo pilosa, Citrullus colocynthis, coefficient of variance.
Triaminotrinitrobenzene Isomers - A DFT Treatment

Triaminotrinitrobenzene Isomers - A DFT Treatment

Authors: Lemi Türker
Year: 2019, Volume: 1, Number: 1
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Abstract

1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.

Keywords: triaminotrinitrobenzene, TATB, explosives, NICS, pull-push.
Interaction of FOX-7 and Melatonin - A DFT Treatment

Interaction of FOX-7 and Melatonin - A DFT Treatment

Authors: Lemi Türker
Year: 2019, Volume: 1, Number: 1
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Abstract

Within the limitations of density functional theory, the π-π type interaction between melatonin (a nocturnal hormone) and FOX-7 (an insensitive explosive) is investigated. Two composite structures have been considered in which 6- and 5-membered aromatic rings of melatonin are π-π linked to FOX-7 molecule. The structure optimization has been achieved at the level of B3LYP/6-31++G(d,p). The composite formed through the 5 membered ring of melatonin is found more stable than the composite involving 6 membered ring of melatonin and both of them are more stable than the composite having no π-π type interaction. Various structural, energetic, quantum chemical and spectral properties of the composites have been reported and discussed.

Keywords: melatonin, FOX-7, DADNE, explosive, DFT.
Phytochemical, Quantitative Proximate and In vitro Anti-inflammatory Study of the Crude Methanol Extract of Stachytarpheta indica Leaves (Verbenaceae)

Phytochemical, Quantitative Proximate and In vitro Anti-inflammatory Study of the Crude Methanol Extract of Stachytarpheta indica Leaves (Verbenaceae)

Authors: Cyril Ogbiko, Dickson Achimugu Musa, Musa Usman Dabai, Ibeabuchi Jude Ali, Abubakar Sani Yelwa, Hafsat Buhari Bature
Year: 2019, Volume: 2, Number: 1
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Abstract

Herbal medicine despite its increase usage globally is being plagued by inadequate research on their effectiveness. Stachytarpheta indica commonly known as snakeweed is used locally in the management of asthma, headache, alopecia, bronchitis, bruise, chest cold, constipation, itch, diarrhea, skin sore, vermifuge, dysentery, dysmenorrhea among others. This study investigated the phytochemical composition, quantitative proximate parameters and in vitro anti-inflammatory activity of the leaves of S. indica using established methods. Results confirmed the presence of alkaloids, saponins, carbohydrate, cardiac glycosides, terpenoid, tannin, anthraquinones, phenolics and flavonoid. Moisture content (9.16 ± 0.04%), total ash (19.42 ± 0.15%), water insoluble ash (7.17 ± 0.22%), acid insoluble ash (3.63 ± 0.26%), alcohol soluble extractive (0.99 ± 0.06%) and water-soluble extractive (0.36 ± 0.02%) values were obtained from the quantitative proximate analysis. An infusion of the methanol leaf extract of Stachytarpheta indica demonstrated significant anti-inflammatory activity in a dose dependent manner comparable to that of indomethacin standard.

Keywords: anti-inflammatory, indomethacin, phytochemical, proximate, Stachytarpheta indica.
Stachytarpheta indica Leaf Extract: Oral Acute Toxicity, In vitro Phytochemical and Antimicrobial Potentials

Stachytarpheta indica Leaf Extract: Oral Acute Toxicity, In vitro Phytochemical and Antimicrobial Potentials

Authors: Dickson Achimugu Musa, Cyril Ogbiko, Musa Usman Dabai, Ibeabuchi Jude Ali, Abubakar Sani Yelwa, Hafsat Bature Buhari
Year: 2019, Volume: 2, Number: 1
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Abstract

This study was designed to ascertain the safety profile as well as explore new antimicrobial agents from the methanol leaf extract of Stachytarpheta indica. The methanol extract was prepared and screened for its phytochemical composition, oral acute toxicity profile as well as challenged with common pathogenic microorganisms for its antimicrobial activities using standard procedures. The phytochemical analysis revealed the presence of various pharmaceutically active secondary metabolites like alkaloids, saponins, carbohydrate, cardiac glycosides, terpenoid, tannin, anthraquinones, phenolics and flavonoid. P. aeruginosa and S. aureus showed the best and least antibacterial activity respectively. The extract exhibited antifungal activity in a dose dependent manner with the inhibition more pronounced with A. niger than with C. albicans. The standard drugs ciprofloxacin and fluconazole exhibited a near 100% activity. There was no mortality at 8 g/kg p.o. after 24 hours and no sign of delayed toxicity or mortality after 14 days of observation. There were no statistically significant differences (p > 0.05) observed in the examined organs as well as body weights in both 24 h and 14 d study. This research holds promise for the exploration of various potentially active secondary metabolites which would help in developing pharmaceuticals especially antimicrobial drugs as well as recommend the short-term oral administration of the extract up to a dose of 8 g/kg body weight.

Keywords: antimicrobial, phytochemical, Stachytarpheta indica, toxicity, Verbenaceae.
Interaction of TNT with Dopamine - A DFT Treatment

Interaction of TNT with Dopamine - A DFT Treatment

Authors: Lemi Türker
Year: 2019, Volume: 2, Number: 2
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Abstract

2,4,6-trinitrotoluene, known as TNT is a widely used high explosive material. Its disastrous effects to health are reported but how it executes those effects biochemically has been scarcely studied. On the other hand, dopamine is an important endogenous catecholamine. The present study deals with interaction of TNT and dopamine within the restrictions of density functional theory at the level of B3LYP/6-31+G(d). Some structural, quantum chemical and spectral properties are obtained for TNT + dopamine composite. They may form two electronically stable π-π complex, TNT acting as π-acceptor and dopamine is the donor. Thermo chemical calculations indicate that formation of the complexes are unfavorable at the standard conditions but the endo-form of the complex is less unfavorable compared to the exo-form.

Keywords: 2,4,6-trinitrotoluene, TNT, dopamine, DFT, explosive.

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