Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-acetoxy Derivative | Chapter 13 | Theory and Applications of Chemistry Vol. 3

The pKa values were calculated for some acetoxy group molecules using CBS-Q method which is one of the Complete Basis Set methods to find accurate energies. The acetoxy group molecules were also planned by Quantitative Structure Activity Relationship (QSAR) to study their effect on paraoxonase1 activity.

The results of this study showed a strong relationship, (R2=0.99) between the calculated and experimental pka, also showed correlations between the activity of the enzyme and some of the studied descriptors. Moreover, the results of the study revealed that by using the SPSS program, there is a correlation between LUMO, Softness, Nucleofugality and Electrofugality as dependent variables and Cal. pKa as an independent variable.

Author(s) Details

Dr. Mustafa Lawar
Higher Institute of Medical Science and Technology Abosaleem Tripoli, Libya.
Department of Genetic and Bioengineering, Kastamonu Üniversitesi Faculty of Engineering and Architecture, Kastamonu, Turkey.

Safia Elbadwe
Department of Statistics, Faculty of Science, Tripoli University, Tripoli, Libya.
Department of Modes, School of Natural and Applied Science, Atilim University, Ankara, Turkey.

Ismail Yalçin
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ankara University, Ankara, Turkey.

Kayhan Bolelli
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ankara University, Ankara, Turkey.

Hakan Sezgin Sayiner
Department of Infectious Diseases, Faculty of Medicine, Adiyaman University, Adiyaman, Turkey.

Fatma Kandemirli
Department of Biomedical, Kastamonu Üniversitesi Faculty of Engineering and Architecture, Kastamonu, Turkey.

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Kinetic Spectrophotmetric Method for Quantitation of Rizatriptan Benzoate in Pharmaceutical Formulations | Chapter 12 | Theory and Applications of Chemistry Vol. 3

A simple, sensitive and accurate kinetic spectrophotometric method for the determination of Rizatriptan Benzoate in pure and dosage form is described. The method is based on spectrophotometrically monitored oxidation of the drug by a known excess of Chloramine-B in HCl medium using initial rate, fixed time and variable time method in HCl medium. The oxidized product exhibits a maximum absorption at 490nm. The apparent molar absorptivity and Sandell’s sensitivity values are in the range 2.97 x 104 to 0.0198 respectively. The proposed method has been successfully applied to the determination of RTB in commercial pharmaceutical formulations. Statistical comparison of the results with well-established reported method shows agreement in terms of precision and accuracy.

Author(s) Details

S. Malini
Department of Chemistry, Dayananda Sagar College of Engineering, Bangalore-560 078, India.

Kalyan Raj
Department of Chemistry, BMS College of Engineering, Bangalore-560 019, India.

N. Suresha
Department of Chemistry, Bangalore Institute of Technology, Bangalore-560 004, India.

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The Effect of Sterculia setigera Del. Bark Extract on the Flammability of Flexible Polyurethane Foam | Chapter 11 | Theory and Applications of Chemistry Vol. 3

Fire retardant properties of the bark extract of Sterculia setigera on flexible polyurethane foam were investigated. The foam was treated with different concentrations of the extract and its flammability characteristics were compared with that of untreated sample. The result indicated increase in Ignition Time and Percentage Char with the increase in concentration of the incorporated extract while the Flame Propagation and After-Glow Time of the treated foam decreased with increase in concentration of the extract in the foam. The result revealed that the extract can significantly reduce the flammability of flexible polyurethane foam and serve to substantiate the local use of the plant in fire prevention by Hausa tribe.

Author(s) Details

Baffa Abubakar
Department of Agronomy, Jigawa Research Institute, Kazaure, Jigawa State, Nigeria.

Dr. H. M. Maishanu
Department of Botany, Usmanu Danfodiyo University, P.M.B.2346, Sokoto, Sokoto State, Nigeria.

P. O. Ikeh
Department of Pure and Applied Chemistry, Usmanu Danfodiyo University, P.M.B.2346, Sokoto, Sokoto State, Nigeria.

U. Z. Faruq
Department of Pure and Applied Chemistry, Usmanu Danfodiyo University, P.M.B.2346, Sokoto, Sokoto State, Nigeria.

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Densities, Viscosities and Ultrasonic Studies of Binary Liquid Mixture of Ethylamine and Benzyl Alcohol at Different Temperatures | Chapter 10 | Theory and Applications of Chemistry Vol. 3

Ultrasonic studies, densities and viscosities of binary liquid mixture of ethylamine and benzyl alcohol have been measured at different temperatures at 30ºC, 35ºC and 40ºC. The experimental value of speed of sound (u), isentropic compressibility (βs), intermolecular free length (Lf), viscosity (η), available volume (Va), molar volume (Vm) and Nissan’s parameter (d) have been calculated of ethyl amine and benzyl alcohol in the pure state as well as mixture over whole composition range were measured at 30ºC, 35ºC and 40ºC. These properties also provide important information about molecular packing, molecular motion and various types of intermolecular interactions and their strength, influenced by the size shape and chemical nature of component molecules.

Author(s) Details

Dr. Chandra Mohan Saxena
Department of Chemistry, D.B.S. (P. G.), College Govind Nagar Kanpur (U.P.), India.

Archna Saxena
Department of Chemistry, D.B.S. (P. G.), College Govind Nagar Kanpur (U.P.), India.

Jatin Mohan
Department of Chemistry, D.B.S. (P. G.), College Govind Nagar Kanpur (U.P.), India.

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Development Studies of Biodegradable Pressure Sensitive Adhesives and Fiber Reinforced Polyester Composites from Castor Oil | Chapter 09 | Theory and Applications of Chemistry Vol. 3

The potential use of castor oil in preparation of novel biodegradable polymeric pressure sensitive adhesives and fiber reinforced polyester composites was investigated. A biodegradable oligomeric fumarated resin was prepared by the insitu hydroxylation of castor oil followed by maleation under controlled reaction conditions. Then two varieties of biodegradable pressure sensitive adhesives (PSAs) were prepared by further reacting the resin with co-monomers vinyl acetate and methyl acrylate. The PSAs were characterized for biological and physicochemical properties; namely thermal stability, transparency, chemical resistance, biodegradability, and tensile strength. Fiber reinforced polyester composites were prepared by free radical polymerization of oligomeric fumarated resin mixed with different propositions of Jute and Sisal fiber. The composites were then analyzed for physicochemical by AT-IR, SEM, TGA and DSC techniques, The results indicate that castor oil-based PSA films and tapes have applications in various fields including flexible electronics and medical devices because of their thermal stability, transparency, chemical resistance, and potential biodegradability from triglycerides. Mechanical characterization of the composites was also done and the results positively indicated the Sisal and Jute fibers have the potential to be used as substitutes for synthetic fibers in green composites. The composites can be used for the fabrication of eco-friendly materials.

Author(s) Details

J. Shakina
Department of Chemistry, Sarah Tucker College (Autonomous), Tirunelveli, Tamil Nadu 627007, India.

A. Muthuvinothini
Department of Chemistry, Sarah Tucker College (Autonomous), Tirunelveli, Tamil Nadu 627007, India.

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Synthesis of Benzothiazoyl Salicylate Moieties | Chapter 08 | Theory and Applications of Chemistry Vol. 3

Aminosalicylates are derivatives of the highly functionalized compound aminosalicylic acid. Benzothiazoyl salicylates were obtained in this work from the highly functionalized aminosalicylic acid by reacting ammonium thioureas as a nucleophile to aminosalicylates that were derived from aminosalicylic acid and bromine was used as the cyclising agent. Results obtained indicated that it was the brominated cyclised product that was formed.

Author(s) Details

Dr. Diepreye Ere
Department of Chemical Sciences, Niger Delta University, Wilberforce Island, Bayelsa State, Nigeria.

Late Dr. Allen T. Ekubo
Department of Chemical Sciences, Niger Delta University, Wilberforce Island, Bayelsa State, Nigeria.

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Synthesis and Characterization of a Butenafine Analogue | Chapter 07 | Theory and Applications of Chemistry Vol. 3

Aims: The study aims: (I) To synthesise N-(4-(tert-butyl) benzyl)-1-(4-tert-butyl) phenyl)-N-methyl methanaminium chloride, an  analogue  of butenafine from tertiary-butyl benzyl derivatives, (II) to compare the solvent actions of Tetrahydrofuran (THF), acetonitrile, methanol and 1,2-dichloroethane (DCE), and the reducing efficiencies of NaBH4 and sodium triacetoxyborohydride (STAB) during the synthesis.

Study Design: The study involved laboratory experiments leading to the synthesis of the target compound by varying the non-aqueous solvents used, the reducing agent and the temperature of the operations. Silica chloride catalyst was used to speed up the reaction in one of the syntheses and in each synthesis, Thin Layer Chromatography was used to monitor the progress of the reaction. The time taken by each reaction and the yield were used as the basis for determining the solvent action and the reducing efficiency. 

Place and Duration of Study: M.Sc. Access controlled Teaching Laboratory, School of Chemistry, Newcastle University, New castle upon Tyne, United Kingdom from June to August 2012.

Methodology: Reductive amination was carried out by reacting 4-tert-butylbenzaldehyde and 4-tert-butylbenzylamine, using the direct and then the indirect approaches. This was followed by methylation using the Eschweiler-Clarke reaction in each of the two approaches. The time taken by each reaction was monitored and the product of each approach was characterised by EIS-MS, 1H NMR, 13C NMR and FTIR.

Results: 1,2-dichloroethane gave the best solvent action at 40°C (Yield: 75%) and NaBH4  gave the best-reducing action with silica chloride catalyst at 25°C (Yield: 50%). At the end of each synthesis,  in all obtained  products, 1H NMR spectrum gave a single peak of 18 hydrogen atoms at 1.3 -1.5 ppm for the existence of 6 methyl groups in the two tertiary-butyl substituents, the 13C NMR spectrum also showed a peak at  31-32 ppm for the six methyl carbon atoms in the two tertiary-butyl substituents, the FTIR spectrum showed  a strong band at  2460 cm-1 for the presence of a tertiary ammonium ion and finally the EIS-MS gave  a mass to charge ratio of 324.2693 as a confirmation of the relative molecular mass of the compound.

Conclusion:  The target compound can be synthesised by both direct and the indirect approaches of reductive amination in any of the solvents tested with/without a catalyst at room or elevated temperature using NaBH4 or STAB as a reducing agent but the best solvent action can be achieved with DCE at 40°C and the best-reducing action can be achieved with NaBH4 in the presence of silica chloride.

Author(s) Details

M. A. Muhammad
Department of Chemistry, Ibrahim Badamasi Babangida University, P.M.B 11, Lapai, Niger State, Nigeria.

A. M. Jimoh
Department of Chemistry, Ibrahim Badamasi Babangida University, P.M.B 11, Lapai, Niger State, Nigeria.

A. Awwal
Department of Chemistry, Ibrahim Badamasi Babangida University, P.M.B 11, Lapai, Niger State, Nigeria.

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Biological Studies of Newly Synthesized Benzo[d][1,2,3]triazole Derivatives | Chapter 06 | Theory and Applications of Chemistry Vol. 3

The study of heterocyclic systems provides most fascinating field for exploration in view of variety of interesting and intricate reactions, which lead to synthesis of unusual systems having diversities in their skeletal pattern. In this context, various new heterocycles and derivatives are synthesized with increased biological activities and less toxicity. Benzo-fused azoles containing three heteroatoms, specially, benzo[d][1,2,3]triazole, has received great attention, these days, for their chemical and biological properties and many of them are used as medicines for various diseases. Many researches have also shown that when heterocyclic and aliphatic secondary amines are introduced in a variety of heterocyclic compounds, the resulting compounds have been found to possess enhanced biological activities. Therefore aim of our research was to hook benzotriazole scaffold with these amines with a help of suitable linker in thirst of obtaining the resulting synthesized molecules possessing high and varied biological activities which can be useful to mankind in future. We have synthesized N-aminoalkylated derivatives of benzo[d][1,2,3]triazole. All the synthesized compounds were fully characterized on the basis of their detailed spectral studies and were evaluated for their antimicrobial activities in vitro.

Author(s) Details

Bharti Bhardwaj
Department of Chemistry, University of Delhi, Delhi-110 007, India.

Sunita Bhagat
Department of Chemistry, ARSD College, University of Delhi, India.

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Roadside Heavy Metals in Soil and Plants | Chapter 05 | Theory and Applications of Chemistry Vol. 3

Heavy metal concentration in roadside soil and plants are increasingly becoming of health concern. Especially with the continue increase in anthropogenic activities such as industries and urbanization which releases pollutants in to the environment without control and effects remedies. Heavy metal is any metal that is toxic regardless of their density or atomic mass. Heavy metals occur naturally in the soil environment from the pedogenetic processes of weathering of parent materials and from anthropogenic sources such as traffic emission, industrial and energy production, waste disposal, vehicle exhaust as well as coal and fuel combustion. Among the numerous environmental pollutants, heavy metals plays an important role as its concentrations in air, soil and water are continuously increasing due to anthropogenic activities. To determine heavy metals in roadside soil and plants, Hong major road in Adamawa State, Nigeria was taken as a case study. The concentration of selected heavy metals (Cd, Pb, Zn, Cr, Fe, Mg, Mn, Co, Ni and Cu) in roadside soils and plants samples from selected sites (Plaifu, Shiwa, Fadama-rake and Damdrai) along major road in Hong were determined. Soil samples were taken 10 m, 20 m and 30 m away from the edge of the road at the depth of 0-10 cm, 10-20 cm and 20-30 cm. Plant samples were randomly collected within the vicinity where the soil samples were taken and were analyzed using Atomic Absorption Spectrophotometer. The result revealed the trend in soil heavy metal concentration was Fe > Mn > Mg > Pb > Zn > Ni > Co > Cu > Cr > Cd and for plant the trend was Fe > Mn > Mg > Zn > Pb > Ni > Cu > Cd > Co > Cr. The concentrations decreased with increasing distance away from the edge of the road as well as with depth at which the soil sample were taken. The transfer factor showed that the concentration of Zn, Mn, Cu and Mg were greater than 1, which shows that plant were enriched by Zn, Mn, Cu and Mg from the soil. Mg and Cd equal to 1 at Plaifu and Damdrai. Most of the values of TF at the study area super pass 0.5, which implies that generally, the ability of bioaccumulation of these heavy metals in examined plants were relatively high.

Author(s) Details

Nachana’a Timothy
Department of Chemistry, Adamawa State University, Mubi, Adamawa State, Nigeria.

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Physico-Chemical Characterization of Chemically Precipitated Nickel in a Synthetic Aqueous Media | Chapter 04 | Theory and Applications of Chemistry Vol. 3

In the liquid-liquid and solid-liquid systems there is possible to promote the chemical precipitation of certain species by controlling the physical-chemical conditions of the liquid media. In the case of solid-liquid interactions the chemical precipitates can adsorb on the surface of particles modifying their surface properties (i.e. during milling), whereas for the liquid-liquid system this precipitation contributes to clean for instance wastewater contaminated with heavy metals.

In this work nickel sulfate hexahydrate (NiSO4 ∙ 6H2O) was dissolved in distilled water, to establish the physicochemical conditions (pH, electrochemical potential, ionic strength, activity coefficient) that enhance the chemical precipitation of nickel species.

The chemical analysis of precipitates was carried out by X-ray diffraction, Fourier transformed infrared spectrometry, and the quantitative chemical analysis of liquids was carried out by atomic absorption spectroscopy. The zeta potential of nickel precipitates was also determined.

The experimental results show that nickel precipitates as nickel hydroxide (Ni(OH)2) starting at pH 3, being more evident at pH 9. Nickel precipitates completely at pH 11. From zeta potential measurements the surface charge goes from negative to positive with the IEP at pH  around 11, such behavior is attributed to the change of nickel hydroxide type from α-Ni(OH)2 to β-Ni(OH)2.

The functional groups of nickel precipitates were obtained through FTIR spectrometry, where the peak at 3650 cm-1 represents the free OH group in the β-Ni(OH)2 phase.

From these results, there is possible to propose a cleaning route of water contaminated with nickel.

Author(s) Details

G. Ramiro Escudero
Institute of Research in Metallurgy and Materials, Universidad Michoacana de San Nicolás de Hidalgo, Morelia, Michoacán, México.

E. Eunice Espinoza
Institute of Research in Metallurgy and Materials, Universidad Michoacana de San Nicolás de Hidalgo, Morelia, Michoacán, México.

Feng Rao
Institute of Research in Metallurgy and Materials, Universidad Michoacana de San Nicolás de Hidalgo, Morelia, Michoacán, México.

A. Javier Guillen
Department of Research, Higher Technological Institute of Tacámbaro, Tecario, Tacámbaro, Michoacán, México.

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