Editor(s)
Professor,
Department of Chemistry and Biochemistry, University of Nevada Las Vegas, Nevada, USA.

ISBN 978-93-91473-10-5 (Print)
ISBN 978-93-91473-18-1 (eBook)
DOI: 10.9734/bpi/cacs/v4

This book covers key areas of chemical science. The contributions by the authors include solution technique, characterization studies, unit cell dimensions, second harmonic generation efficiency, thiadiazolines, adsorption isotherm, anion-exchange resin, Cr(VI) ions, regeneration, removal, wastewater, fulvic acids, nickel hydroxofulvate complex, average stability constant, active associate, thermal runaway, battery, nickel–cadmium, exothermic reaction, hydrogen accumulation, Temkin’s isotherm, polarization, impedance, gold nanoparticles, green chemistry, Fourier transform, infrared, nano-phytomedicine, plant-based phytochemicals, novel drug delivery system, ternary complexes, DNA binding and cleavage study, coordination chemistry, atomic attractive reverberation, self-governing atomic orbital procedure, dislocation-impurities interaction, dragging impurities, dynamic aging, anomalies of plasticity. This book contains various materials suitable for students, researchers and academicians in the field of chemical science.

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### Chapters

##### Solution Growth and Spectral Characterisation of 2-Bromo-4-Chloroacetophenone Crystals

P. Anbusrinivasan

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 1-7
https://doi.org/10.9734/bpi/cacs/v4/3623F

The crystals of 2-bromo-4-chloroacetophenone (BCAP) were grown from carbon tetrachloride as solvent using slow evaporation technique at room temperature. In this chapter, by adopting cost effective slow evaporation solution growth technique was used to obtain transparent, good quality BCAP crystals. Solubility studies were made using this solvent at various temperatures. The crystals were carefully harvested and subjected to various characterization studies viz., UV, FTIR, 1H NMR, TGA- DTA and the Unit cell dimensions were determined. The various functional groups present in the grown crystal have been identified using FTIR spectra. The grown crystals were subjected to 1H NMR studies and thermal studies in order to confirm the structure and purity of the grown crystals, respectively. The transparency of the crystal was tested using UV-Visible spectral analysis. Solubility and metastable zone width studies of BCAP in CCl4 have been carried at various temperatures. SHG efficiency of the grown crystals was analyzed by kurtz powder technique.

##### Oxidation of Mixtures of Thioureas: Part XII –Oxidation of Mixtures of 1,3-diaryl Thioureas and Thiourea Forming 1,2,4,-thiadiazolines

Jollyamma Mathew

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 8-12
https://doi.org/10.9734/bpi/cacs/v4/11925D

Oxidation of binary mixtures of 1,3-diaryl thioureas and thiourea in acidic alcoholic solution yields 3-amino-4-aryl-5-arylimino-D2-1,2,4,-thiadiazolines. The rearrangement of the bis(formamidine)sulphide to amidinothiourea derivative has been found to be governed by the steric effect. Oxidation of binary mixtures of 1-aryl-3-(2’,6’-xylyl)thiourea and thiourea in acidic alcoholic solution yields 3-amino-4-aryl-5-(2’,6’-xylyl)imino-D2-1,2,4,-thiadiazoline. 1-aryl--(2’,5’-xylyl)thiourea, and 1-aryl-3-(2’,5’-(diisopropyl phenyl)thioureas are also included in the study.

##### Research on Adsorption of Chromium (VI) from Wastewater by Anion Exchange Resin

Jamshaid Rashid, M. A. Barakat, M. A. Alghamdi

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 13-26
https://doi.org/10.9734/bpi/cacs/v4/9843D

The use of a strong anion exchange resin (Spectra/Gel IE 1x8) as an adsorbent for the efficient removal of Cr(VI) ions from synthetic wastewater solutions has been studied.Initial Cr(VI) ions concentrations in batch tests ranged from 25 to 300 mg/L. Various factors impacting Cr(VI) adsorption, such as solution pH, Cr(VI) and adsorbent concentrations, and contact time, were investigated. The results showed that Cr(VI) was successfully retained by the resin. For initial Cr(VI) concentrations up to 100 mg/L, equilibrium was reached in 30 minutes. The equilibrium data for adsorption of Cr(VI) was fitted with both Langmuir and Freundlich isotherms, however, the Langmuir isotherm model was shown to be more suitable for Cr(VI) adsorption, with a maximum adsorption capacity of 173.8 mg/g. The adsorption process followed second order kinetics. After three regeneration cycles, the resin was regenerated with 4M NaOH as an eluent and retained a Cr(VI) adsorption effectiveness of more than 83%.

##### The Calculation of the Stability Constant of Nickel Fulvate, using an Average Molecular Weight of Active Associate of Fulvic Acids at pH = 8

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 27-33
https://doi.org/10.9734/bpi/cacs/v4/10399D

Fulvic acids play an important role in complicated formation processes and determine how heavy metals migrate in natural waterways. Despite investigation, experimental data on the stability constants of complex fulvic acid-heavy metal complexes (including nickel) is heterogeneous and differs in various ways from one another. One of the sources of this problem is the failure to consider the average molecular weight of fulvic acid partners, which leads to incorrect results. The solubility method was used to investigate the complex formation process between Ni (II) and fulvic acids at pH=8.0. The suspension of Ni(OH)2 was used as a solid phase. The adsorption–chromatographic approach was used to separate fulvic acids from Paravani Lake. The active charcoal was used as a sorbent. In this chapter is shown that, during complex formation process every 0,29 part of an associate of fulvic acids(Mw=6260), inculcates into nickel’s inner coordination sphere as an integral ligand, so it may assume, that the average molecular weight of the associate of fulvic acids which takes part in complex formation process equals to 1815. This component of the fulvic acid association was previously referred to as a "active associate.".The average molecular weight of the “active associate” was used for determination the composition of nickel dyhydroxo fulvate complex (1:1), the concentration of free ligand and average stability constant, which equals to $$\beta$$ = 7,95x105; lg $$\beta$$=5,90

##### Determination of Thermal Runaway in Sealed Nickel-Cadmium Batteries

N. E. Galushkin, N. N. Yazvinskaya, D. N. Galushkin

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 34-42
https://doi.org/10.9734/bpi/cacs/v4/11821D

Thermal runaway occurs in batteries of almost all electrochemical systems. The system housing the battery will inevitably fail in the event of thermal runaway. The purpose of the paper is to establish a thermal runaway mechanism in sealed nickel-cadmium batteries. The paper analyzed a number of experimental facts that prove that the generally accepted point of view on thermal runaway in nickel-cadmium batteries is incorrect. The emergence of a significant exothermic reaction, namely recombination reactions of atomic hydrogen accumulating in the electrodes, is shown to be connected with thermal runaway. Thermal runaway is found to occur ten times less intensively in sealed nickel-cadmium batteries than in unpressurized batteries.

##### Determining the Effect of 1, 3, 5-trimethyl-2, 6-diphenyl Piperidin-4-one Oxime on the Electrochemical Behaviour of Mild Steel in HCl Medium

K. Tharini

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 43-50
https://doi.org/10.9734/bpi/cacs/v4/3691F

Weight loss experiments, electrochemical methods, and SEM studies in 1M hydrochloric acid (HCl) medium against mild steel (MS) were used to evaluate the corrosion inhibiting ability of a synthetic heterocyclic compound, namely 1, 3, 5-trimethyl-2, 6-diphenyl piperidin-4-one oxime (TPO).  The weight loss trials were carried out at three distinct temperatures: 30°C, 40°C, and 50°C for two hours at varied concentrations (0, 25, 50, 100, 200, and 300 ppm).The study discovered that increasing TPO concentration had a positive link with inhibition efficiency while raising temperature had a negative correlation.TPO physically adsorbs on mild steel surfaces, following Temkin’s isotherm. Tafel plot was used to determine electrochemical parameters such as corrosion potential (Ecorr), corrosion current (icorr), and Tafel slopes (ba & bc). TPO significantly reduces corrosion current and acts as a mixed mode inhibitor, according to the findings. The charge transfer resistance (Rct) and double layer capacitance (Cdl) were calculated using the AC impedance measurement determined by the Nyquist plot, whose results complimented each other. TPO's ability to form films in HCl medium was revealed by SEM studies. The values of Rct increase with increase of TPO concentration showed TPO as good inhibitor.

##### Green Synthesis of L-DOPA Coated Gold Nanoparticles from a Natural Source

Ragni N. Vora, Ambika N. Joshi, Nitesh C. Joshi

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 51-61
https://doi.org/10.9734/bpi/cacs/v4/12139D

The use of plant-based phytochemicals in general synthesis and nano-phytomedicine engineering is a collaboration between plant science and nanotechnology that provides an intrinsically green approach to nanotechnology known as green nanotechnology. The goal of this study is to green synthesise gold nanoparticles from different concentrations of Mucuna monosperma seed extract and characterise them using scanning electron microscopy (SEM), UV-Visible spectrophotometer, and Fourier transform infrared (FTIR) spectroscopy. Mucuna monosperma is a large climbing shrub from family Fabaceae.  The gold nanoparticles made with 4% seed extract exhibited good stability when compared to other concentrations. The surface properties of gold nanoparticles were studied using analytical tools such as FTIR, UV-Visible spectrophotometer, and SEM.The produced gold nanoparticles have a spherical form and can be coated with L-DOPA from plants. This opens the door to a wide range of uses, including a vital role in novel drug delivery system (NDDS).

##### Study on Synthesis, Characterization and Applications of Ternary Metal Complexes

Abeer A. Faheim

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 62-82
https://doi.org/10.9734/bpi/cacs/v4/3157F

In this chapter, synthesis, characterization and applications of ternary complexes are reported. Synthesis of ternary complexes in presence of co-ligand (secondary ligand) with one or two donor atoms is included. Some amino acids, picolinic acid, 8-hydroxyquinoline, 1,10-phenanthroline, dimethylsulphoxide, triphenylphosphie and pyridine are used in preparation of the ternary complexes as  representative examples of NN, NO, S, P and N donor ligands. A considerable attention is paid to the application of these ternary complexes in DNA binding and cleavage study. Also, using these ternary complexes as inhibitor for enzyme and to catalyze some reactions is discussed to provide an insight of the wide applications of these complexes in various fields.

##### Study on Spectrophotometric Determination of Uranium in Ore and Commercial Samples

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 83-92
https://doi.org/10.9734/bpi/cacs/v4/3873F

A new Analytical reagent, Acetophenone 2’, 4’- dihydroxy semicarbazone [A24DHS] is proposed as a spectrophotometric reagent for U(VI). The reagent A24DHS is synthesized in the laboratory and characterized by NMR, IR and elemental analysis. Spectrophotometric method is presented for the trace determination of U(VI) using A24DHS as spectrophotometric reagent ($$\lambda$$max = 340 nm) in acidic aqueous solution (pH = 7.4). The Beer’s law is obeyed in the concentration range from 1 to 10 ppm. The A24DHS forms a 1:2 coloured complex. The Sandell’s Sensitivity is 0.0823 $$\mu$$g cm-2 with molar absorptivity 2896.43 L mol-1 cm -1. The proposed method has been successfully applied to the determination of Uranium in ores and commercial samples. The precision and the accuracy obtained were satisfactory for its use in the concerned industry. This chapter details the method development for determination of Uranium in different commercial samples.

##### A Detailed Computational Investigation on the Structural and Spectroscopic Properties of Some Pyran Compounds

K. Raja

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 93-101
https://doi.org/10.9734/bpi/cacs/v4/12295D

We have blended 2,6-bis(chlorosubstitutedphenyl)- 3,5-dimethyldihydro-2H-pyran-4(3H)- one  by blending of 2-/4-chlorobenzaldehyde, 3-pentanone and potassium hydroxide within the sight of ethanol. The consummation of response has been explored by tender loving care. The mixed combinations structures are insisted by FT-IR, 1H and 13C NMR extraordinary methodology. Further, the arranged combinations were presented to DFT focuses by using B3LYP system with 6-311++G(d,p) premise sets. The improved nuclear properties were connected with precious stone data available recorded as a hard copy. The theoretical results show that the gem configuration can be rehashed by improved math and the vibrational frequencies show incredible simultaneousness with the preliminary regards. The atomic attractive reverberation (NMR) substance shift of the molecule has been dictated by the action self-governing atomic orbital (GIAO) procedure and differentiated and preliminary outcomes. HOMO–LUMO, and other related nuclear and electronic properties are resolved. The Mulliken and NLO charges have moreover been resolved and interpreted.

##### Dynamic Aging of Dislocations in Materials with a High Crystalline Relief: Competition of Diffusion and Dragging Impurities

B. V. Petukhov

Challenges and Advances in Chemical Science Vol. 4, 7 August 2021, Page 102-113
https://doi.org/10.9734/bpi/cacs/v4/2371F

A model of the dynamic interaction of dislocations with the impurity subsystem of crystals that have a high lattice potential relief (Peierls barriers) has been developed. Such materials include metals with a body-centered cubic structure, semiconductors, and many others. The constructed theory of the dynamic interaction of dislocations with the impurity subsystem of the crystal takes into account the inverse effect of impurities entrained by moving dislocations on the dynamics of the dislocations themselves. It is justified that the impurity kinetics during atmosphere formation includes two stages. The first (initial) stage is fast and substantially nonequilibrium; it is followed by the second stage, characterized by a slower approach to equilibrium. The initial stage manifests itself at a sufficiently fast dislocation motion and may lead to an anomalous increase in the driving force (or the yield strength of the material) with an increase in the temperature in some range. The consequences of the self-consistent nature of the process are the occurrence of instability of the movement of dislocations in a certain speed range and immobilization of dislocations at stresses with values below a certain threshold. Blocking of the dislocation motion by impurities may cause inverse brittle–ductile transition, which is observed in some materials with an increase (rather than the usual decrease) in temperature.

##### Development and Validation of a Novel LC Method for the Simultaneous Determination of Montelukast and Doxofylline in Bulk and Pharmaceutical Dosage Forms

A novel rapid HPLC method was developed for simultaneous determination of montelukast and doxofylline in bulk and pharmaceutical dosage forms. Development of an analytical method for simultaneous estimation of drugs requires a lot of efforts and of course it is a challenging task. The method was developed by using C18 (150 mm × 4.6 mm, 5 $$\mu$$$$\mu$$m) column; mobile phase consisting of methanol and phosphate buffer at pH 4.5; the flow rate of 1.0 mL/min and ultraviolet detection at 280 nm. Both drugs were sufficiently resolved having retention time of 4.7 min and 1.9 min for montelukast and doxofylline, respectively. The method was validated as per ICH Guidelines for various parameters like precision, linearity, accuracy, ruggedness, and robustness. The validated method was applied to the commercially available pharmaceutical dosage form and obtained the desired result. It is concluded that this method can be used by the industries and academic institutions for their combination drug estimation, which is fast as well as novel.