E. Girija, S. Karthi, D. Karthickraja, G. A. Kumar, D. Sardar, C. Santhosh
{"title":"Synthesis of NIR Emitting Rare Earth Doped Fluorapatite Nanoparticles for Bioimaging Applications","authors":"E. Girija, S. Karthi, D. Karthickraja, G. A. Kumar, D. Sardar, C. Santhosh","doi":"10.2174/1877946809666190708131511","DOIUrl":"https://doi.org/10.2174/1877946809666190708131511","url":null,"abstract":"\u0000\u0000To synthesize biocompatible nanoparticles of FAp co-doped with Yb/Er\u0000and Nd/Yb for bioimaging applications.\u0000\u0000\u0000\u0000Yb/Er FAp and Nd/Yb FAp was synthesized using microwave assisted wet precipitation\u0000and hydrothermal method respectively. Trisodium citrate was used as an organic\u0000modifier for the synthesis and then subjected to heat treatment for optical activation. For\u0000optical studies, Yb/Er FAp system was excited at 980 nm and Nd/Yb FAp at 800 nm.\u0000\u0000\u0000\u0000 In the case of Nd/Yb FAp the host matrix absorption and emission was observed,\u0000hence Nd/Yb was synthesized without citrate. On heat treatment of this for optical activation\u0000studies, when the Yb3+ concentration was increased to 10 mol%, the YbPO4 secondary\u0000phase was found to appear. Although, the Yb/Er FAp system resulted in large grain\u0000growth, no such grain growth was observed in Nd/Yb FAp and the grains were within the\u0000nano size regime even after heat treatment.\u0000\u0000\u0000\u0000Both the systems showed successful energy transfer from sensitizer to activator\u0000with a quantum yield of 74% for Yb/Er FAp and energy transfer efficiency of 71% for\u0000Nd/Yb FAp system. Both the samples were found to be cytocompatible and has the potential\u0000for using as probes for bioimaging applications.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.2174/1877946809666190708131511","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44199114","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":"Concentration Dependent Luminescence and Energy Transfer Properties of Samarium Doped LLSZFB Glasses","authors":"G. Anjaiah, T. Sasikala, P. Kistaiah","doi":"10.2174/1877946809666190724152259","DOIUrl":"https://doi.org/10.2174/1877946809666190724152259","url":null,"abstract":"\u0000\u0000Recently, great importance has been devoted to borate glass systems\u0000doped with rare-earth ions because of their unique peculiar properties in the field of\u0000photonics for optical applications.\u0000\u0000\u0000\u0000The purpose of the present study is to investigate the effect of concentration of\u0000Sm3+ ions on the luminescence properties of lead fluoroborate glasses through the energy\u0000transfer mechanism.\u0000\u0000\u0000\u0000Samarium doped lead fluoroborate glasses with chemical composition\u000020PbF2 .10Li2O .5SrO .5ZnO. (60-x) B2O3. xSm2O3 (where x = 0.1, 0.5, 1.0, 1.5 and\u00002.0 mol %) were prepared by means of melt quenching method. The concentration dependent\u0000luminescence properties were investigated in detail from the optical absorption, photoluminescence\u0000and decay analysis. Judd-Ofelt (J-O) theory was applied to analyze the optical\u0000absorption spectra. The experimental oscillator strengths of absorption bands have been\u0000used to determine the J-O parameters. Using the J-O parameters Ωλ (λ = 2, 4 and 6) and\u0000luminescence data several radiative parameters were obtained.\u0000\u0000\u0000\u0000From the luminescence spectra, it was noticed that luminescence quenching starts\u0000at higher concentrations of Sm3+ ions (x ≥ 0.5 mol %). The decay curves of 4G5/2 → 6H7/2\u0000transition exhibit a single exponential at lower dopant concentrations (x= 0.1 and 0.5 mol\u0000%) and non-exponential at higher concentrations (x ≥ 1 mol %). The concentration\u0000quenching was attributed to the energy transfer through the cross-relaxation between Sm3+\u0000ions. The non-exponential curves were well fitted to Inokuti-Hirayama model for S = 6, indicating\u0000that the energy transfer between Sm3+ - Sm3+ ions is of dipole-dipole type. The\u0000calculated color coordinates of the as-prepared glasses fall within the reddish-orange region\u0000of the CIE diagram.\u0000\u0000\u0000\u0000All the experimental results indicate that the 0.5 mol% Sm3+ ions doped\u0000LLSZFB glass can be a possible choice for solid state lighting and display applications.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.2174/1877946809666190724152259","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47250918","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":"Investigation of Micellization and Viscometric Behaviour of Organo-copper Soap-urea Complexes Derived from Various Edible Oils","authors":"A. Sharma, M. Saxena, Rashmi Sharma","doi":"10.2174/1877946809666190617142243","DOIUrl":"https://doi.org/10.2174/1877946809666190617142243","url":null,"abstract":"\u0000\u0000Of-late researches in colloid chemistry are becoming increasingly\u0000important in various branches of chemistry, industry, medicine and allied fields. Copper\u0000surfactants derived from various edible oils provide an interesting area of investigation pertaining\u0000to its fundamental information regarding their colloid-chemical behaviour. Copper\u0000(II) soaps and their urea complexes in polar and non-polar solvents have gained considerable\u0000popularity due to their immense use and widespread applications such as wood preservation,\u0000foaming, wetting, biocidal, pesticidal activities, fungicidal, detergency, emulsification,\u0000paints, lubrication etc.\u0000\u0000\u0000\u0000 Present work has been initiated with a view to obtain a profile due to the nature\u0000and structure of copper soap and their urea complexes with long chain fatty acids in polar\u0000and non-polar solvent, which have great significance in explaining their characteristics under\u0000different conditions. The objective of the present work is study of micellar characterizations\u0000of copper soap and their urea complexes in polar (methanol) and non-polar (benzene)\u0000solvents of varying composition and subsequent determinations of CMC using physical\u0000properties such as, viscosity. This will provide fundamental information regarding\u0000their colloid chemical behavior.\u0000\u0000\u0000\u0000The density, molar volume, viscosity, specific viscosity, and fluidity of Cu (II)\u0000soap- urea complexes derived from various edible oils in a benzene-methanol solvent system\u0000have been determined at a constant temperature of 303.15 K.\u0000\u0000\u0000\u0000Results: The results were used to determine the critical micelle concentration (CMC), soap\u0000complex-solvent interactions and the effect of chain length of the surfactant molecules on\u0000various parameters. The values of the CMC in the higher volume percent of methanol are\u0000higher than those of the lower volume percent of methanol. The values of CMC for these\u0000complexes are following the order: \u0000 CSoU>CSeU> CGU > CMU\u0000\u0000\u0000\u0000This shows that there is a decrease in the CMC values with an increase of the average molecular\u0000weight of the complex. The conclusions with regard to solute-solute and solutesolvent\u0000interactions have been discussed in terms of the well-known Moulik’s and Jones-\u0000Dole equations. The effect of surfactant concentration on the viscosity of the solution in\u0000the solvent mixtures has been discussed. The observations suggested that the solvent structure\u0000breaking effect by the solute on the solvent molecules is more prominent above the\u0000CMC as compared to below the CMC.\u0000\u0000\u0000\u0000The vital information about the micellar behavior of synthesized molecules as\u0000a solute and their interactions with different solvents will plays an important role in various\u0000industrial and biological applications.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43248547","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":"Spectroscopic Characterization and Thermo-Gravimetric Analysis of Bioactive Copper 2-Amino 6-Methyl Benzothiazole Complexes Derived from Various Oils","authors":"Anju Joram, Rashmi Sharma, A. Sharma","doi":"10.2174/1877946809666190320144208","DOIUrl":"https://doi.org/10.2174/1877946809666190320144208","url":null,"abstract":"Surfactants most characteristic phenomenon of micellization in the bulk phase, as well as their ability to be accumulated at an interface are of immense theoretical, applied and biological interests as indicated by large number of publication of papers and reviews in last three decades. Particulars information about Copper (II) soaps derived from natural oils, play a vital role in its selection in specific phenomena such as foaming, wetting, detergency, emulsification etc. and also in their use as herbicides, fungicides, pesticides and insecticides etc. The tendency of Copper soaps have complex formation with compounds containing donor atoms like N, S, O, Br, etc. as benzothiazole and other related compounds play significant role in biological activities due to the presence of nitrogen and sulphur atoms, which are responsible for their pharmacological activities.The copper surfactants derived from various edible (Groundnut and Sesame oils) and non-edible oils (Neem and Karanj oils) and their complexes with nitrogen and sulphur containing ligands such as 2-amino-6-methyl-benzothiazole have been synthesized and studied for their structural aspects, which were confirmed using various techniques like IR, NMR and ESR spectroscopy. Thermogravimetric analysis of complexes which is derived from already synthesized copper (II) soaps with 2-amino-6-methyl benzothiazole was done to confirm the thermal decomposition.Thermo Gravimetric Analysis (TGA) has been used to study the thermal decomposition of copper surfactants complexes to evaluate their energy of activation and various thermodynamic parameters i.e. Gibbs free energy, enthalpy, entropy have been calculated. Copper surfactants and their benzothiazole complexes were studied to test the validity of various equations namely Freeman Carroll, Coats - Redfern, Horowitz - Metzger, Broido, and Piloyan-Novikova related to thermal degradation.The degradation occurs in three steps and the value of activation energy is highest for third step and smallest for the first steps. CNB and CKB need higher energy to degrade than CGB and CSB. The all copper surfactants molecules have negative entropy, which indicates that the decomposition reactions proceed with a lower rate.Thermogravimetric degradation analysis will also provide significant information about the removal of the natural soap segment from the environment. The studies will be very important for pollution controlling and in the field of Green Chemistry.","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.2174/1877946809666190320144208","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48286117","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 Co-precursor Maliec Anhydride on the Thermal Decomposition of Acetyl Ferrocene: A Reaction Kinetic Analysis","authors":"Bratati Das, Ashis Bhattacharjee","doi":"10.2174/1877946809666190201142153","DOIUrl":"https://doi.org/10.2174/1877946809666190201142153","url":null,"abstract":"\u0000\u0000Thermal decomposition of iron-bearing organometallic complex\u0000acetyl ferrocene, (C5H4COCH3)Fe(C5H5), leads to hematite (α-Fe2O3) nanoparticles. Presence\u0000of maliec anhydride, C4H2O3 as co-precursor during thermal decomposition modifies\u0000the size of the particles as well as the quantity of the reaction product significantly.\u0000\u0000\u0000\u0000Kinetic analysis of the solid-state thermal reaction of acetyl ferrocene in the\u0000presence of varying amount of co-precursor maliec anhydride under inert reaction atmosphere\u0000has been studied in order to understand the reaction mechanism involved behind the\u0000formation of hematite and the role of co-precursor in the reaction process. For this purpose,\u0000reaction kinetic analysis of three mixtures of acetyl ferrocene and maliec anhydride has\u0000been carried out.\u0000\u0000\u0000\u0000 Thermogravimetry under non-isothermal protocol with multiple heating rates\u0000has been employed. The data are analyzed using model-free iso-conversional kinetic techniques\u0000to estimate the activation energy of reaction and reaction rate. The most-probable\u0000reaction mechanism has been identified by master plot method. The kinetic triplets (activation\u0000energy, reaction rate, most probable reaction mechanism function) have been employed\u0000to estimate the thermodynamic triplets (ΔS, ΔH and ΔG).\u0000\u0000\u0000\u0000Acetyl Ferrocene (AFc) undergoes thermal decomposition in a four-step\u0000process leaving certain residual mass whereas maliec anhydride (MA) undergoes complete\u0000mass loss owing to melting followed by evaporation. In contrast, the (AFc1-x-MAx) mixtures\u0000undergo thermal decomposition through a two-step process, and the decompositions are\u0000completed at much lower temperatures than that in AFc. The estimated activation energy\u0000and reaction rate values are found strongly dependent on the extent of conversion as well\u0000as on the extent of mixing. Introduction of MA in the solid reaction atmosphere of AFc in\u0000one hand reduces the activation energy required by AFc to undergo thermal decomposition\u0000and the reaction rate, while on the other hand varies the nature of reaction mechanism involved.\u0000\u0000\u0000\u0000The range of reaction rate values estimated for the mixtures indicate that the activated\u0000complexes during Step-I of thermal decomposition may be treated as ‘loose’ complex\u0000whereas ‘tight’ complex for the Step-II. From the estimated entropy values, thermal\u0000process of (AFc1-x-MAx) mixture for Steps I and II may be interpreted as ‘‘slow’’ stage.\u0000\u0000\u0000\u0000 Variation of Gibb’s free energy with the fraction of maliec anhydride in the\u0000mixtures for Step-I and II indicate that the thermal processes of changing the corresponding\u0000activated complexes are non-spontaneous at room temperature.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.2174/1877946809666190201142153","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45236465","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}
Daniel A. B. Oliveira, Alcedino Venancio da Silva, E. S. Niculau
{"title":"Molecular Docking of Azadirachtin in Nuclear Ecdysone Receptor","authors":"Daniel A. B. Oliveira, Alcedino Venancio da Silva, E. S. Niculau","doi":"10.2174/1877946809666190320141833","DOIUrl":"https://doi.org/10.2174/1877946809666190320141833","url":null,"abstract":"\u0000\u0000The azadirachtin is a triterpenoid associated with growth inhibition\u0000in several kinds of insects which cause epidemic diseases like Dengue, Chikungunya\u0000and Malaria. Azadirachtin acts by inhibiting the Ecdysone Receptor (EcR), which is responsible\u0000from larvae phase in insects. However, the interaction between the azadirachtin\u0000molecule and the Ecdysone Receptor is unknown. In this work, we used the program Dock\u0000Thor to generate several azadirachtin conformations inside the EcR binding site. The ten\u0000most stable conformations were optimized with the ONIOM approach present in the\u0000Gaussian 09 program. The interaction energy was calculated between the azadirachtin\u0000molecule and EcR receptor. Theoretical calculation shows that the azadirachtin molecule\u0000interacts with the same amino acids present in the ecdysone EcR interaction. These results\u0000will be useful to design new EcR inhibitors, which can be used in the control of some diseases\u0000based on insect proliferations.\u0000\u0000\u0000\u0000To understand the interaction between the natural insecticide azadirachtin and\u0000the Ecdysone Receptor.\u0000\u0000\u0000\u0000 A combination of Dock Thor program with QM-MM calculation was used in order\u0000to obtain the most favorable molecular structures.\u0000\u0000\u0000\u0000The hydrogens bond obtained by Dock Thor Program combined with QM-MM\u0000calculation suggest the azadirachtin interact with EcR in the same way that ecdysone molecule.\u0000\u0000\u0000\u0000The interaction mode that the molecule azadirachtin inhibits EcR in order to\u0000avoid insect proliferation was described.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.2174/1877946809666190320141833","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41964962","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":"Quantum Chemical Studies on the Spectroscopic, Electronic Structural and Nonlinear Properties of an Organic N-Methyl-N- (2,4,6-Trinitrophenyl) Nitramide Energetic Molecule","authors":"A. Veerappan, Vijayalakshmi Arumugam","doi":"10.2174/1877946809666190218154806","DOIUrl":"https://doi.org/10.2174/1877946809666190218154806","url":null,"abstract":"\u0000\u0000 Earlier studies on the energetic molecule MTNPN show a\u0000small HOMO-LUMO energy gap. In general, the material which acquires small\u0000energy gap exhibits NLO response and identical counterparts in both IR and Raman\u0000spectra. Hence, the combined experimental and theoretical studies were performed\u0000to explore the fundamental properties of the molecule.\u0000\u0000\u0000\u0000The objective of this study was to explore the fundamental structural\u0000properties of an energetic molecule MTNPN in addition to its application as a nonlinear\u0000optical material.\u0000\u0000\u0000\u0000FT-IR technique and quantum chemical methods were used to analyze\u0000the vibrational normal modes and structural properties of the molecule. Kurtz and\u0000Perry technique is used to find second harmonic generation efficiency in comparison\u0000to the standard NLO reference material.\u0000\u0000\u0000\u0000The potential energy distribution was used to assign the vibrational normal\u0000modes of the molecule. The second order perturbation energies between the\u0000lone pair and anti-bonding species were predicted to understand the driving forces\u0000of molecular stability. The chemical reactivity of the molecule was determined\u0000from the molecular electrostatic potential surface and global reactivity descriptor\u0000results. The second-order hyperpolarizability of MTNPN and SHG efficiency of\u0000MTNPN were studied to find its NLO response and it was found from the results\u0000that MTNPN exhibits high NLO response than the standard NLO reference material.\u0000\u0000\u0000\u0000The vibrational degrees of freedom of MTNPN molecule were assigned\u0000and the experimental FT-IR spectra were compared with the scaled harmonic\u0000frequencies. The predicted second-order hyperpolarizability of MTNPN\u0000was about 6.46 times greater than the standard NLO reference urea. The interacting\u0000species between the lone pair orbitals and antibonding orbitals such as n3O8→\u0000π*(N7-O9), n3O11→ π*(N10-O12) and n3O14→ π*(N13-O15) stabilized the molecule\u0000to a greater extent.\u0000","PeriodicalId":89671,"journal":{"name":"Current physical chemistry","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.2174/1877946809666190218154806","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43431804","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}