Current physical chemistry最新文献

{"title":"Antiparkinsonian Potential Of Natural Products: Molecular Docking, Prediction Of Pharmacokinetic And Toxicological Properties","authors":"L. I. Hage-Melim, Henrique B. Lima, J. V. Ferreira, Mariela L. Nery, Gisele A. Chaves, A. L. P. Da Costa, L. R. de Souza, B. L. Marino, Maiara F B Brito, Hueldem R. C. Teixeira, Carlos H T P Silva, C. Taft","doi":"10.2174/1877946812666220928124138","DOIUrl":"https://doi.org/10.2174/1877946812666220928124138","url":null,"abstract":"\u0000\u0000Parkinson's disease (PD) is a neurodegenerative pathology common in the elderly, and it may be related to several factors, such as excessive and continuous use of drugs, alcoholism, cerebral ischemia, among others. Emphasizing that there is still no cure for PD, current pharmacological treatment aims to restore reduced dopaminergic activity in the central nervous system and manage symptoms. However, due to the different side effects caused by antiparkinsonian drugs, their use is recommended just when symptoms are considerably impairing professional performance or the patient's daily tasks. Therefore, studies for the development of new drugs have been conducted, and natural products are gaining importance due to the possibility of discovering new bioactive molecular. In this sense, this research aimed to perform the in silico study of molecules of natural origin for the treatment of PD.\u0000\u0000\u0000\u0000A search for molecules from medicinal plants was carried out, they underwent a pharmacokinetic and toxicological prediction with subsequent molecular docking study, being coupled with the MAO-B enzyme and the dopamine receptor 2.\u0000\u0000\u0000\u0000The ginsenosides compounds present an unfavorable pharmacokinetic pattern, which can be explained by their molecular mass, while the other molecules present average patterns, with the exception of kavains, which obtained very satisfactory results. When it comes to toxicity, the molecules curcumin, dihydrokavain, vitexin, kavain and tetrahydrocurcumin did not exhibit any toxic alert. As for the molecular docking study, the compound curcumin stood out with a considerable number of interactions at many amino acid residues relevant to antiparkinsonian activity, both in the MAO-B enzyme and in the D2 receptor.\u0000\u0000\u0000\u0000Of 25 molecules of natural products, 3 are good candidates for studies of oral drugs, owing to their excellent pharmacokinetic profile and low probability of being toxic. The curcumin molecule has a great notoriety, as it obtained relevant interactions with the two proteins studied in molecular docking, speciallyin the MAO-B enzyme.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41755261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Kinetics of Ring Closure Thiazole Cyclization using 3-Chloroacetylacetone with Thioamides","authors":"B. Zaware, P. S. Sadavarte, S. J. Takate","doi":"10.2174/1877946812666220928101610","DOIUrl":"https://doi.org/10.2174/1877946812666220928101610","url":null,"abstract":"\u0000\u0000Thiazoles are an important heterocycle which exhibits various bioactivities. Thiazole ring is found in core structure of various medicinally useful compounds. It shows biological activities like anti-inflammatory, antibacterial, antifungal, antioxidant, cytotoxicity, anticonvulsant, insecticidal, anticancer and antitumor. Thioamides are reported to show bioactivities like antibacterial, antileukemia, antifungal, anti-arthritic, antimalarial and cytotoxic. Hantzsch synthesis is one of the most efficient reactions for thiazole formation which is a cyclization reaction between thioamides and α-halo carbonyl compounds. A very few reports on kinetic investigation of thiazole formation are available. Previously we have studied thiazole formation using 3-chloroacetylacetone and substituted thioureas by pH metric study. The reaction between 3-chloroacetylacetone and Thioamides is not reported yet. The present work deals with kinetics and mechanistic study of ring closure of thiazole using thioamides and 3-chloroacetylacetone. The reaction has been carried out in water-ethanol system at 303K. The kinetic investigations are carried out pH metrically. Nature of reaction is explained on the basis of thermodynamic parameters. Reaction products are isolated and characterized on the basis of spectral data. The effect of temperature on reaction rate is studied at 30°C to 50°C. Thermodynamic parameters are evaluated.\u0000\u0000\u0000\u0000To determine the order of reaction. • To determine the rate of reaction. • To evaluate the rate of reaction at various temperatures. • To determine the rate of reaction in different media. • To study the effect of dielectric constant, ionic strength etc. • To observe calculation of energy of activation, enthalpy of activation, entropy of activation and free energy of activation. • To propose reaction mechanism considering various thermodynamic parameters.\u0000\u0000\u0000\u0000Measuring the change in pH, the concentration of H+ ion will be determined and accordingly rate of reaction will be calculated.\u0000\u0000\u0000\u0000Van’t Hoff’s differential method and the stoichiometric study suggested that one mole of Thioamides reacts with one mole of 3-chloroacetylacetone. The rates of reaction are measured at different concentration of Thioamides at constant concentration of 3-chloroacetylacetone. The plot of log (dc / dt) against log [3-chloroacetylacetone] and log [ Thioamides] is also straight line and slope of the plot is nearly one with respect to both. At five different temperatures second order rate constants are determined. The energy of activation (Ea) is determined by plotting graph of logk versus 1/T and other thermodynamic parameters are calculated. The negative entropy of activation (∆S*) of this reaction specifies rigid nature of the transition state. The entropy of activation (∆S*) is negative value and it specifies that less stable noncyclic reactants convert into stable cyclic product. Free energy of activation (∆G*) is calculated [Table 1], Graph 1. Reacting species ar","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46424308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Silico Design Of Molecular Analogues Of 2 Butyl-5-Pentylbenzene-1,3-Diol (Stemphol) As Drug Prototypes For Treatment Of Chemical Dependents Of Cannabis Sativa","authors":"Lorane Izabel da Silva Hage-Melim, H. B. de Lima, J. V. Ferreira, Gisele A. Chaves, M. A. Batista, L. C. Correia, L. R. de Souza, Carlos H T P Silva, C. Taft","doi":"10.2174/1877946812666220919105403","DOIUrl":"https://doi.org/10.2174/1877946812666220919105403","url":null,"abstract":"\u0000\u0000The chemical dependency caused by recreational drug abuse is highly detrimental to humans and has direct implications for society. Cannabis sativa is still at the top of the ranking of most used drugs in the world, and its major chemical component is Δ9-THC. This molecule is the main cause of addiction in chronic users, and its action is measured by the CB1 receptor present in the CNS. So far there is no approved drug for the treatment of abstinence in C. sativa.\u0000\u0000\u0000\u0000In this sense, the objective of this research is to propose analogues of the Stemphol (2-methyl-5-pentylbenzene-1,3-diol) molecule that can serve as treatment for withdrawal crises in C. sativa addicts, initially through in silico methods.\u0000\u0000\u0000\u000028 structural modifications were carried out in the molecule stemphol. These were subjected to in silico predictions of pharmacokinetics, toxicology, pharmacological activity, synthetic viability and prediction of drug-receptor interaction through molecular docking. For this, the software and web servers PreADMET, DEREK 2.1, PASS, SEA, SYLVIA 2.4 and GOLD were used. Results: 22 analogues demonstrated good pharmacokinetic results and 16 analogues gave no warning of hepatotoxicity, mutagenicity, nephropathies and carcinogenicity in mammals. Biological activity predictions were performed on the PASS server, resulting in 28 analogues exhibiting adenylate cyclase inhibition and/or MAP kinase stimulating activity; in SEA, the performance of the CB1 receptor was analyzed, resulting in 20 analogues with action on CB1 receptors in humans. The selected analogues 1, 4, 16, 17, 19, 24, 25 and 26 were submitted to synthetic accessibility prediction in the SYLVIA software because they presented better results in their pharmacokinetic, toxicological and predictive properties.\u0000\u0000\u0000\u0000Of these, the analogues 17 and 25 obtained a very satisfactory result in the interaction with the CB1 receptor through the molecular docking method and can be considered great proposals for future in vitro and in vivo studies, with the ability to further elucidate their actions.\u0000Keywords: Chemical dependency, Cannabis sativa, Withdrawal Syndrome.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42428363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular modeling study of methylxanthines and tannins as β-secretase inhibitors","authors":"Lorane Izabel da Silva Hage-Melim, L. C. Correia, J. V. Ferreira, C. H. T. de Paula da Silva, C. Taft","doi":"10.2174/1877946812666220913142810","DOIUrl":"https://doi.org/10.2174/1877946812666220913142810","url":null,"abstract":"\u0000\u0000Alzheimer’s disease (AD) has been characterized by a progressive loss of cognitive functions, especially memory, impacting the daily life and personality of the elderly. In the present study, we performed molecular modeling of methylxanthines and tannins, with pharmacologic actions as stimulants of the Central Nervous System (CNS) and antioxidant, respectively, present in Paullinia cupana Kunth (guarana), evaluating the theoretical viability of these molecules as an alternative for the treatment of Alzheimer's disease, specifically to act by inhibiting the β-secretase enzyme (BACE-1).\u0000\u0000\u0000\u0000It has been accomplished a optimization of selected chemical structures, derivation of the pharmacophore, docking simulation, as well as prediction of physicochemical, pharmacokinetic (ADME) and toxicological (TOX) properties, ending with the activity prediction and synthetic viability of the selected molecules. For the physicochemical properties, evaluated according the Lipinski’s Rule of Five, only methylxanthines, catechin and epicatechin remained within the parameters evaluated.\u0000\u0000\u0000\u0000In the molecular docking, caffeine, theobromine, theophylline, catechin, epicatechin, and proanthocyanidin, respectively, interacted with 57.14%, 42.86%, 28.57%, 57.14%, 28.57% e 57.14% of the active site amino acid residues of BACE-1. The ADME properties indicated the average permeability of the blood-brain barrier to the molecules caffeine, theobromine, theophylline, catechin and epicatechin, and caffeine, theobromine and theophylline showed high intestinal absorption and low aggregation to plasma proteins. The TOX properties showed only proanthocyanidin as a safer molecule. Only catechin and epicatechin were related to the action of BACE-1 in predicting activity. The synthetic viability of methylxanthine has been evaluated as high, while catechin and epicatechin were median and proanthocyanidin has been evaluated as difficult.\u0000\u0000\u0000\u0000catechin and epicatechin tannins presented more favorable results indicating interaction of suppression of the Aβ aggregation, being potential BACE-1 inhibitors.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49054807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solvatochromic, Photophysical and DFT Studies of Newer 1-(2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl)pyridin-1-ium bromide and 1-methyl-3-(2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl)-1H-imidazol-3-ium bromide Synthesized Under Microwave Irradiation.","authors":"P. Mahulikar, A. Patil, Raosaheb S. Patil, V. Patil","doi":"10.2174/1877946812666220908143126","DOIUrl":"https://doi.org/10.2174/1877946812666220908143126","url":null,"abstract":"\u0000\u0000To design and develop a greener, efficient protocol towards newer pyridinium and imidazolium compounds and investigate optical, solvatochromic, thermal, and theoretical properties.\u0000\u0000\u0000\u0000Pyridinium and imidazolium based compounds show diverse application compounds with these basic skeleton designs in respect to get improved optical and thermal behavior.\u0000\u0000\u0000\u0000To study the optical properties of pyridinium and imidazolium compounds, we illustrate the solvent polarity effect on absorption and emission behavior as a function of orientation polarizability and ET(30) solvent parameters. To study thermal stability and compute the molecular orbital orientation and HOMO-LUMO energies using theoretical simulation by DFT approach.\u0000\u0000\u0000\u0000The structures were confirmed by FT-IR, Mass, 1H NMR and 13C NMR, optical properties investigated using UV-Visible spectrophotometer and fluorometer. The thermal behavior was investigated using thermal gravimetric analysis and molecular orbital orientation and energies were determined using GAUSSIAN 16 software.\u0000\u0000\u0000\u0000The newer compounds with good thermal stability and optical behavior have been synthesized and characterized. The study interprets the intermolecular electron transfer amongst the molecules and the effect of solvents on their excitation and emission properties. The experimental and theoretical study illustrates the optical, thermal, and electronic properties of both compounds.\u0000\u0000\u0000\u0000Present work describes the solvatochromic optical behavior of pyridinium bromide and imidazolium bromide synthesized by microwave-assisted greener an efficient strategy. The solvatochromic study interprets the presence nonspecific solute-solvent interactions, The photophysical, thermal, and DFT study revealed that both pyridinium and imidazolium compounds are used for optoelectronic applications. Moreover, the work could be helpful to researchers to develop a new skeletons for optoelectronic applications.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49501749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Substitution at the Di- and Trivalent Sites of {N[n-C4H9]4]FeIIFeIII[C2O4]3]}∞ on the Nature of Solid State Decomposition Reaction Leading to Various Metal Oxides","authors":"Debasis Roy, M. Zubko, J. Kusz, A. Bhattacharjee","doi":"10.2174/1877946812666220820162805","DOIUrl":"https://doi.org/10.2174/1877946812666220820162805","url":null,"abstract":"\u0000\u0000Oxalate ligand-based metal complexes have long been used for thermal synthesis of metal oxides. Polymeric homo/heterometallic oxalate-based molecular materials of general formula, {A]MIIMIII[C2O4]3]}∞, [A = organic cation, MII/MIII: di/trivalent transition metal ion; C2O4: oxalate ligand] provides a molecular source to prepare metal oxides through solid state thermal decomposition primarily due to the potential to tune the materials’ outcome by adjusting the molecular stoichiometry and composition.\u0000\u0000\u0000\u0000The study aims to explore the effect of mixing at the di- and trivalent metal sites of {N[n-C4H9]4]FeIIFeIII[C2O4]3]} which decomposes to hematite, on the nature of thermal decomposition reaction as well as the nature of the obtained decomposed materials.\u0000\u0000\u0000\u0000Two series of materials {N[n-C4H9]4]FeII1-xZnIIxFeIII[C2O4]3]}- and {N[n-C4H9]4]FeIIFeIII1-xCrIIIx[C2O4]3]}- were prepared as precursors for non-isothermal thermogravimetry [TG] study. Model-free integral isoconversional method is employed to calculate the activation energy of decomposition, and hence the most probable reaction mechanism as well as the reaction rate of thermal decomposition was determined. Based on the kinetic parameters, the important thermodynamic parameters such as the changes of entropy, enthalpy, and Gibbs free energy are estimated for the activated complex formation from the precursors. Powder X-ray diffraction studies were made to identify the decomposed materials.\u0000\u0000\u0000\u0000For materials with 0 < x ≤ 1 well-defined two-step and one-step decomposition process were observed for {N[n-C4H9]4]FeII1-xZnIIxFeIII[C2O4]3]}- and {N[n-C4H9]4]FeIIFeIII1-xCrIIIx[C2O4]3]}-, respectively. For each series of materials, a systematic dependence of the activation energy on the extent of conversion indicates a systematic change in the reactivity. The thermal decomposition strongly depends on the extent of mixing at the di- and trivalent sites and proceeds through different reaction mechanisms at different rates. On decomposition of these series of materials, a range of metal oxides were obtained. Possibly, during such extent of mixing dependent reactions, the reactant particles go through modifications in their reactivity by several factors.\u0000\u0000\u0000\u0000Present work may invoke interest to solid state synthesis of different metal oxides of interest under controlled thermal decomposition by identifying the rate controlling process through reaction kinetics study for better synthesis and manoeuvring.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47023339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Application of LFER to the N(1)-H Acidities of Five Membered Nitrogen Heterocyclic Ring Systems: A Review on Graduate Chemical Education Exercise","authors":"S. Rachuru, Jagannadham Vandanapu","doi":"10.2174/1877946812666220624125226","DOIUrl":"https://doi.org/10.2174/1877946812666220624125226","url":null,"abstract":"\u0000\u0000An attempt is made for the first time in our laboratory to apply the Hammett and Taft equations to the five-membered heterocyclic ring systems pyrroles, pyrazoles, imidazole, and triazoles. It is shown that the pKa values of N(1)-H acidities of 3-X-pyrroles, 3-X-pyrazole, 4-X-pyrazole, 4-X-imidazole, 3-X-1,2,4-triazole and 4-X-1,2,3-triazole correlated well with Hammett  values.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45867584","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reactivity of 9-anilinoacridine derivatives as potent anticancer agents: A DFT approach","authors":"Pubalee Sarmah, R. Deka","doi":"10.2174/1877946812666220518144815","DOIUrl":"https://doi.org/10.2174/1877946812666220518144815","url":null,"abstract":"\u0000\u0000Anticancer activity of 9-anilinoacridine derivatives has been well reported. Although the DNA-drug sequence-specific binding of these compounds may be affected by the substituent(s) on the aniline ring, it is still unclear which substituent (NH2 or CH2–OH) on the anilino ring of the compound is the critical element. A good understanding of chemical properties such as steric, lipophilic and electronic properties at the molecular level may provide important background of mutagenic and carcinogenic properties.\u0000\u0000\u0000\u0000The present study is an attempt to understand the reactive nature of some selected 9-anilinoacridine derivatives in both gas and solvent phases and to predict their anticancer activity by QSAR analysis.\u0000\u0000\u0000\u0000Full geometry optimizations of all derivatives were carried out at gradient corrected DFT using DMol3 program. We used DNP basis set in combination with BLYP to study all the derivatives. The molecular mechanics parameters used for QSAR analysis were calculated using Hyperchem software.\u0000\u0000\u0000\u0000We found Compound 31 (R=COOC6H5) as the most stable compound and compound 6 (R1= NO2) as the most reactive one in both gas and solvent phases. Fukui function (f+) values of all the atoms showed that N10 is the most reactive atom in each of the molecule which indicates that N10 is the preferred site for nucleophilic attack. The final QSAR model with four parameters (electrophilicity, hardness, surface area and molar refractivity) is capable of predicting anticancer activity of the compounds against leukemic HL-60 cell lines with r2=\u00000.91 and 0.88 in both gas and solvent phases, respectively.\u0000\u0000\u0000\u0000The global and local reactivity descriptors, such as hardness, chemical potential, electrophilicity index, Fukui function, and local philicity were calculated for understanding the reactive nature and reactive sites of the compounds. The comparative QSAR study with the help of DFT and MM + techniques provides the importance of the selected descriptors in predicting activity of the selected derivatives.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46256790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermal stability and specific heat estimation of pyridinium cation-based surfactant ionic liquids using TGA-DSC","authors":"G. Gupta","doi":"10.2174/1877946812666220510152622","DOIUrl":"https://doi.org/10.2174/1877946812666220510152622","url":null,"abstract":"\u0000\u0000In recent years, the ultimate goal is to learn how to select ionic liquids specifically for materialistic or molecular level applications of these neoteric materials. Progress has been initiated, but much more is to be needed in order to optimize the full potential of ionic liquids in every aspect of modern day science.\u0000\u0000\u0000\u0000A number of engineering parameters need to be determined for the challenging flourishing of ionic liquids in sustainable commercial applications.\u0000\u0000\u0000\u0000In particular, the general absence of specific heat capacity (Cp) data is a substantial obstacle for the design of chemical reactors and heat transfer systems, if any ionic liquid based processes are to be developed beyond the laboratory scale. The specific heat capacities of ionic liquids and their mixtures are having significant importance in chemical engineering work accompanying with the design and operation of reactors and heat related operations, required for commercialization of ionic liquids and technologies associated with the ionic liquids.\u0000\u0000\u0000\u0000In this work, thermal profiles of the surfactant or sponge ionic liquids have been explored very aptly for the measurements of specific heat capacity (Cp) of the pyridinium cation-based surfactant or sponge ionic liquids.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48255712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrasonic Velocity and thermoacoustic parameters for copper(I) nitrates in dimethylsulfoxide with Pyridine as cosolvent at 298 K.","authors":"Vivek Pathania, Manpreet Kaur, B. K. Vermani, Veneeta, D. S. Gill","doi":"10.2174/1877946812666220331122201","DOIUrl":"https://doi.org/10.2174/1877946812666220331122201","url":null,"abstract":"\u0000\u0000To study the ultrasonic velocity and thermoacoustic parameters for copper(I) nitrates in dimethylsulfoxide with Pyridine as cosolvent at 298 K.\u0000\u0000\u0000\u0000Ultrasonic velocity variation and related factors provide a plethora of information regarding the acoustic behaviour of solutions. These studies help in understanding various kinds of interactions like: ionic interactions in electrolytic solutions, molecular interactions in liquid-liquid mixtures & solute-solvent interactions.\u0000\u0000\u0000\u0000To estimate the density (ρ), ultrasonic velocity (u) of Copper (I) nitrate complexes in the range of concentration 0.02-0.28 m Kg-1 in Dimethylsulfoxide (DMSO), Pyridine (Py) and binary mixtures of DMSO+Py having 0, 20, 40, 60, 80 & 100 mole percentage of Py at 298 K and 1 atmospheric pressure. To determine the isentropic compressibility (κs) and apparent molal isentropic compressibility (κs,ø ) (which is the degree of electrostatic force occurring in solution) of various salts in the binary solvent mixtures using density values and ultrasonic velocities.\u0000\u0000\u0000\u0000Using long borosilicate glass tubes, the DSA 5000M from Anton Parr was utilized to measure density and ultrasonic velocity at 298 K operating at frequency of 2MHz.\u0000\u0000\u0000\u0000The apparent molal isentropic compressibility (κs,ø) of the electrolytes were divided into the contributions of individual ions (κos,ø)±. As the composition of the cosolvent increases, the (κos,ø)± values for Cu (I) ions fall, i.e. they become more negative in magnitude. The (κos,ø)± value for Bu4N+ , Ph4B- , ClO4- , NO3- are positive but it also decreases as it moves to Py rich regions. Strong structural effects due to interactions between solute-solute and solvent-solvent are indicated by negative (κos,ø)± values. Thus, solvation increases in Pyridine rich regions. Furthermore, thermo acoustic parameters were evaluated from the experimentally measured values. The results were associated in terms of molecular interaction between the solute and the solvent, demonstrating that solutes have the potential to break or make structures with solvents.\u0000\u0000\u0000\u0000Experimental measurements of density (ρ), ultrasonic velocities (u) in DMSO+Py at 298 K revealed that κosϕ value for the copper(I) nitrates like [Cu(AN)4]+, [Cu(Phen)2]+ , [Cu(BN)4]+ [Cu(DMPhen)2]+ , [Cu(Bipy)2]+ , [Cu(TU)4]+, and the reference electrolyte decreases (less positive) or become more negative as the mole percentage of co-solvent increases. Negative values of κosϕ values indicate strong structural or solvation effects. The κosϕ values were further split to find the value of individual ions. The (κos,ø)± value for Bu4N+, Ph4B- , ClO4- , NO3- are positive but also show decreasing trend in Py rich regions. Negative (κos,ø)± value indicate the presence of strong structural effects in the solvent mixture on the addition of electrolyte. Results show that solvation increases in Pyridine rich regions. Further correlating acoustic parameters in terms of molecular interactions also favored trends in solvation be","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44800885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}