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Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra

100%
Başköse U., Bayarı S., Sağlam S., Özışık H.
Open Chemistry
|
2012
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vol. 10
|
issue 2
395-406
EN
The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single point energy calculations based on the B3LYP optimized geometries were also performed at MP2/6-31++G (d, p) level. The vibrational frequencies of the most stable conformer of rasagiline was calculated at the B3LYP level and vibrational assignments were made for normal modes on the basis of scaled quantum mechanical force field (SQM) method. The influence of mesylate and ethanedisulfonate salts on the geometry of rasagiline free base and its normal modes are also discussed. [...]
2
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Spatial trends of petroleum hydrocarbons in water and sediments

100%
Ololade I., Lajide L., Amoo I.
Open Chemistry
|
2009
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vol. 7
|
issue 1
83-89
EN
Seasonal changes in petroleum hydrocarbons in water and streambed sediment from selected oil-related areas of Ondo State, Nigeria have been examined using gravimetric and infrared methods. The highest and lowest total petroleum hydrocarbon concentrations (TPH) in water (sediments in brackets) gravimetrically were 3.49 mg L−1 (199.3) mg kg−1 and 0.003 mg L−1 (81.0) mg kg−1 while the concentrations found by IR were 24.0 mg L−1 (135.0 mg kg−1) and 14.0 mg L−1 (33.0 mg kg−1) respectively. The two seasons were positively correlated (α = 0.01) by both methods. The TPH level was well correlated with the sediment organic carbon (OC) during both seasons. The characteristic carbonyl (C=O) vibrations at 1650 cm−1 and 1700 cm−1 indicate oxidation of the oil residue. The study recommends further investigation into the type of organics present to evaluate their toxicity and appropriate remediation. [...]
3
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Infrared Studies and Mineral Element Analysis of the leaf of Vernonia amygdalina

86%
Duru I. A., Duru C. E.
World News of Natural Sciences
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2017
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vol. 13
1-9
EN
Used in traditional medicine, infrared characterization of column eluates and elemental analysis of V. amygdalina was carried out to establish preliminary views of the chemical and mineral element composition of the leaf of this plant. In the five pure eluates obtained, we found that they contained saturated aliphatic esters, nitro-groups conjugated with benzene ring, secondary amines/nitrogen heterocycles, 1,3-disubstituted benzene and oxazine/oxazoline fragments, respectively. Moreover, we established that potassium, magnesium and sodium were the major minerals in the leaf, while copper, zinc, iron, nickel, manganese and chromium occurred in trace amounts. Research attention should therefore be focused on this plant for the full exploration and exploitation of its obvious antibiotic and mineral values.
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