Pub Date : 2016-05-30DOI: 10.6000/1929-5030.2016.05.02.5
V. Vargha, Tamás Csoknyay, L. Kárpáti, Gábor Bordós, M. Hartman, J. Háhn, L. Korecz, G. Szarka, Zsolt László, O. Kelemen, S. Szoboszlay
Commercial polypropylene (PP), high-, medium- and low density polyethylene (HDPE, MDPE, LDPE) films, as well as MDPE films containing pro-oxidative additives and thermoplastic starch (TPS) were composted for six weeks together with biologically degradable films, such as poly (lactic acid) (PLA), Ecovio (BASF), Mater Bi(Novamont) and cellophane. Visual appearance of the polyolefin-based films did not change significantly, while the biologically degradable films fell apart. Thickness and mechanical properties of the polyolefin-based films also did not vary significantly after composting. The thickness of the degradable films however increased due to biofilm formation and finally decreased due to biodegradation, and their mechanical properties drastically dropped. FTIR proved the formation of carbonyl absorption of commercial and of the additive-containing films respectively) after composting due to oxidation. The FTIR-spectrum of the biodegradable films showed drastic change after composting. Formation of free radicals was detectable by ESR-spectroscopy, if pro-oxidative additive containing MDPE film was exposed for one week to sunlight, and the intensity of free radical formation increased after composting. The number-average molecular mass of MDPE films containing pro-oxidative additives decreased, low molecular mass fractions appeared and polydispersity increased after composting. Commercial polyolefin films were covered by microorganisms much more densly than films containing pro-oxidative additives detected by SEM. Even TPS did not increase the quantity of microorganisms. Biodegradable films were densly covered by microorganisms of different types and they became porous and holes were observable on their surface. It can be concluded that composting had no significant effect on the behaviour of the commercial PP and PE films. Signs of initial degradation were observable on MDPE films with pro-oxidative additives and TPS after 6 weeks composting, although it cannot be considered as biological degradation. Non of the tested polyolefin films suffered such degree of degradation in compost, as the biologically degradable films. It may be concluded that polyolefin films neither degrade in compost nor they undergo biodegradation.
{"title":"Effect of Composting on the Behavior of Polyolefin Films – A True-to-Life Experiment","authors":"V. Vargha, Tamás Csoknyay, L. Kárpáti, Gábor Bordós, M. Hartman, J. Háhn, L. Korecz, G. Szarka, Zsolt László, O. Kelemen, S. Szoboszlay","doi":"10.6000/1929-5030.2016.05.02.5","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.02.5","url":null,"abstract":"Commercial polypropylene (PP), high-, medium- and low density polyethylene (HDPE, MDPE, LDPE) films, as well as MDPE films containing pro-oxidative additives and thermoplastic starch (TPS) were composted for six weeks together with biologically degradable films, such as poly (lactic acid) (PLA), Ecovio (BASF), Mater Bi(Novamont) and cellophane. Visual appearance of the polyolefin-based films did not change significantly, while the biologically degradable films fell apart. Thickness and mechanical properties of the polyolefin-based films also did not vary significantly after composting. The thickness of the degradable films however increased due to biofilm formation and finally decreased due to biodegradation, and their mechanical properties drastically dropped. FTIR proved the formation of carbonyl absorption of commercial and of the additive-containing films respectively) after composting due to oxidation. The FTIR-spectrum of the biodegradable films showed drastic change after composting. Formation of free radicals was detectable by ESR-spectroscopy, if pro-oxidative additive containing MDPE film was exposed for one week to sunlight, and the intensity of free radical formation increased after composting. The number-average molecular mass of MDPE films containing pro-oxidative additives decreased, low molecular mass fractions appeared and polydispersity increased after composting. Commercial polyolefin films were covered by microorganisms much more densly than films containing pro-oxidative additives detected by SEM. Even TPS did not increase the quantity of microorganisms. Biodegradable films were densly covered by microorganisms of different types and they became porous and holes were observable on their surface. It can be concluded that composting had no significant effect on the behaviour of the commercial PP and PE films. Signs of initial degradation were observable on MDPE films with pro-oxidative additives and TPS after 6 weeks composting, although it cannot be considered as biological degradation. Non of the tested polyolefin films suffered such degree of degradation in compost, as the biologically degradable films. It may be concluded that polyolefin films neither degrade in compost nor they undergo biodegradation.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"50 1","pages":"88-100"},"PeriodicalIF":0.0,"publicationDate":"2016-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78387659","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}
Pub Date : 2016-05-30DOI: 10.6000/1929-5030.2016.05.02.4
G. A. Sycheva
A sol–gel method has been proposed for obtaining the sintering mixture used in the preparing of a photosensitive Au/Ag-containing glasses of the Li 2 O - SiO 2 system. It has been established that the use of sol–gel method for the production of the batch for synthesizing photosensitive Au/Ag-containing glasses gives more homogeneous distribution of Au/Ag metals in the bulk of the glass. Crystal-nucleation main characteristics have been defined in a large area of compounds of photo-structured compositions of a lithium–silicate system (23.4–46.0 Li 2 O mol % by analysis) both for spontaneous and catalyzed nucleations. The spontaneous (homogeneous) nucleation happened in the samples without any photosensitive metals and with photosensitive gold–silver additives (0.05 wt % above 100%) without irradiation; the catalyzed (heterogeneous) nucleation happened in the samples with photosensitive silver ore gold additives under x-ray CuK I± irradiation. The ranges of the compositions of the glasses in which the effect of catalyzing irradiation is reversed (suppressing nucleation in accordance with the autocatalytic mechanism) under certain conditions. The spontaneous and catalyzed nucleation of crystals in the glasses of Li 2 O – SiO 2 system caused by the addition of photosensitive impurities and X-ray irradiation was analyzed in glasses with a very wide range of compositions in Li 2 O – SiO 2 system. Composition ranges with positive (+) and negative (-) differences in the rates of catalyzed and spontaneous steady-state nucleation were established. This finding point is favorable for obtaining photostructured (photosensitive) materials. The concentration limit was determined to be 37.98 mol % Li 2 O. About this value, we observe a modification of the mechanism of nucleation of crystals. The behavior of crystal nucleation in photostructured glasses under X-ray irradiation changes to the reverse: autocatalytic nucleation is suppressed rather than induced by x-ray CuK I± irradiation. These peculiarities of crystallization mechanism in glasses under study give one the possibility to choose the correct composition range depending on the problems facing researchers.
提出了一种溶胶- -凝胶法制备光敏含金/银玻璃的烧结混合物。研究表明，采用溶胶 -凝胶法制备光敏含金/银玻璃能使Au/Ag金属在玻璃体中分布更加均匀。晶体成核的主要特征已经在锂-硅-硅体系(23.4 - 46.0 Li 2o mol %)的光结构组成的化合物中被定义为自发成核和催化成核。在不添加任何光敏金属和添加光敏金€银添加剂(0.05 wt %以上100%)的情况下，样品自发(均匀)成核;在x射线CuK - 1±照射下，加入光敏银矿金添加剂的样品发生催化(非均相)成核。在一定条件下，催化辐照的作用被逆转(根据自催化机理抑制成核)的玻璃的组成范围。分析了光敏杂质的加入和x射线照射对Li 2o O - sio2体系玻璃中晶体自发成核和催化成核的影响。在催化成核速率和自发成核速率上建立了正(+)和负(-)差异的组成范围。这一发现点有利于获得光结构(光敏)材料。测定的浓度极限为37.98 mol % Li 2o。在此值附近，我们观察到晶体成核机理的改变。在x射线照射下，光结构玻璃的晶体成核行为发生了相反的变化:x射线CuK辐照抑制而不是诱导自催化成核。所研究的玻璃结晶机理的这些特点，使人们有可能根据研究人员面临的问题选择正确的组成范围。
{"title":"Sol–Gel Synthesis and Crystal Nucleation of Photosensitive Au/Ag- Containing Glasses of Lithium Silicate System","authors":"G. A. Sycheva","doi":"10.6000/1929-5030.2016.05.02.4","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.02.4","url":null,"abstract":"A sol–gel method has been proposed for obtaining the sintering mixture used in the preparing of a photosensitive Au/Ag-containing glasses of the Li 2 O - SiO 2 system. It has been established that the use of sol–gel method for the production of the batch for synthesizing photosensitive Au/Ag-containing glasses gives more homogeneous distribution of Au/Ag metals in the bulk of the glass. Crystal-nucleation main characteristics have been defined in a large area of compounds of photo-structured compositions of a lithium–silicate system (23.4–46.0 Li 2 O mol % by analysis) both for spontaneous and catalyzed nucleations. The spontaneous (homogeneous) nucleation happened in the samples without any photosensitive metals and with photosensitive gold–silver additives (0.05 wt % above 100%) without irradiation; the catalyzed (heterogeneous) nucleation happened in the samples with photosensitive silver ore gold additives under x-ray CuK I± irradiation. The ranges of the compositions of the glasses in which the effect of catalyzing irradiation is reversed (suppressing nucleation in accordance with the autocatalytic mechanism) under certain conditions. The spontaneous and catalyzed nucleation of crystals in the glasses of Li 2 O – SiO 2 system caused by the addition of photosensitive impurities and X-ray irradiation was analyzed in glasses with a very wide range of compositions in Li 2 O – SiO 2 system. Composition ranges with positive (+) and negative (-) differences in the rates of catalyzed and spontaneous steady-state nucleation were established. This finding point is favorable for obtaining photostructured (photosensitive) materials. The concentration limit was determined to be 37.98 mol % Li 2 O. About this value, we observe a modification of the mechanism of nucleation of crystals. The behavior of crystal nucleation in photostructured glasses under X-ray irradiation changes to the reverse: autocatalytic nucleation is suppressed rather than induced by x-ray CuK I± irradiation. These peculiarities of crystallization mechanism in glasses under study give one the possibility to choose the correct composition range depending on the problems facing researchers.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"123 1","pages":"82-87"},"PeriodicalIF":0.0,"publicationDate":"2016-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85089104","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}
Pub Date : 2016-05-30DOI: 10.6000/1929-5030.2016.05.02.1
M. Buchmann, N. Ho, R. Lamartine, I. Bonnamour
This study aims at providing a model for the internal mixing energy of two liquids. The concerned variables are the solute molar volume V (cm 3 /mol.), the cohesion parameters and the Drago's parameters. The model is based on the following fundamental novelties: The fragmentation of molar cohesive energy I”E coh (kJ/mol) into two distinct categories. Indeed, the dispersive and polar cohesion energies are magnetic and electrical in nature, and the cohesive energy of the chemical bonds (Hydrogen Bond) is due to charge transfer and orbital overlap. The origins of these two categories of energy are different, requiring two different treatments in use. For the first time, a relationship has been established between the cohesive energy from chemical bonds I”E h (kJ/mol) and Drago's parameters E a , E b , C a , and C b (KJ 1/ 2 mol -1/2 ). A simple equation has been proposed for the salvation energy of a gaseous solute in a liquid solvent. This equation contains a term for the perturbation energy of the solvent in the presence of the solute, namely the cavity formation energy, and different types of interaction energies between the solvent and the solute at infinite dilution. Based on calorimetric data published, the proposed model is compared with the classic model in terms of the mixing energy. The result shows a clear advantage of the new model over the old or conventional one. Clearly, this new model should provide a new method to determine the interaction parameters or interaction capacities of complex pharmaceutical molecules using a series of simple and well-chosen solvents.
{"title":"New General Models for Evaluating Interactions in Non-Regular Solutions and Adsorption Energies Based on Both Hansen’s and Drago’s Parameters","authors":"M. Buchmann, N. Ho, R. Lamartine, I. Bonnamour","doi":"10.6000/1929-5030.2016.05.02.1","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.02.1","url":null,"abstract":"This study aims at providing a model for the internal mixing energy of two liquids. The concerned variables are the solute molar volume V (cm 3 /mol.), the cohesion parameters and the Drago's parameters. The model is based on the following fundamental novelties: The fragmentation of molar cohesive energy I”E coh (kJ/mol) into two distinct categories. Indeed, the dispersive and polar cohesion energies are magnetic and electrical in nature, and the cohesive energy of the chemical bonds (Hydrogen Bond) is due to charge transfer and orbital overlap. The origins of these two categories of energy are different, requiring two different treatments in use. For the first time, a relationship has been established between the cohesive energy from chemical bonds I”E h (kJ/mol) and Drago's parameters E a , E b , C a , and C b (KJ 1/ 2 mol -1/2 ). A simple equation has been proposed for the salvation energy of a gaseous solute in a liquid solvent. This equation contains a term for the perturbation energy of the solvent in the presence of the solute, namely the cavity formation energy, and different types of interaction energies between the solvent and the solute at infinite dilution. Based on calorimetric data published, the proposed model is compared with the classic model in terms of the mixing energy. The result shows a clear advantage of the new model over the old or conventional one. Clearly, this new model should provide a new method to determine the interaction parameters or interaction capacities of complex pharmaceutical molecules using a series of simple and well-chosen solvents.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"67 1","pages":"57-70"},"PeriodicalIF":0.0,"publicationDate":"2016-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87085559","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}
Pub Date : 2016-01-26DOI: 10.6000/1929-5030.2016.05.01.2
W. Wijesinghe, M. Mantilaka, A. Weerasinghe, K. M. N. D. Silva, T. Gamagedara, R. Rajapakse
This manuscript is concerned with a simple and novel method to synthesize hydroxyapatite-poly(acylic acid) hybrid materials for broad range of applications. In this method, hydroxyapatite nanoparticles are synthesized using calcium sucrate and ammoniumdihydrogen orthophosphate in the presence of poly(acrylic acid). Increase in poly(acrylic acid) concentration in the synthesis medium results in the increase in the hydrodynamic radius of particle size allowing increased hydration. Poly(acylic acid) tends to control both crystallite size and colloidal stability. Increase in poly(acrylic acid) concentration decreases the crystallite size of the products but considerably increases their shelf life as stable colloidal solutions. Thermo gravimetric analysis shows that there are no combustible or volatile impurities present in these samples. This is further supported by FT-IR studies, which show three types of interactions between hydroxyapatite nanoparticles and poly(acrylic acid).
{"title":"Colloidal Hydroxyapatite/Poly(Acrylic Acid) Hybrids Using Calcium Sucrate and Ammoniumdihydrogen Orthophosphate","authors":"W. Wijesinghe, M. Mantilaka, A. Weerasinghe, K. M. N. D. Silva, T. Gamagedara, R. Rajapakse","doi":"10.6000/1929-5030.2016.05.01.2","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.01.2","url":null,"abstract":"This manuscript is concerned with a simple and novel method to synthesize hydroxyapatite-poly(acylic acid) hybrid materials for broad range of applications. In this method, hydroxyapatite nanoparticles are synthesized using calcium sucrate and ammoniumdihydrogen orthophosphate in the presence of poly(acrylic acid). Increase in poly(acrylic acid) concentration in the synthesis medium results in the increase in the hydrodynamic radius of particle size allowing increased hydration. Poly(acylic acid) tends to control both crystallite size and colloidal stability. Increase in poly(acrylic acid) concentration decreases the crystallite size of the products but considerably increases their shelf life as stable colloidal solutions. Thermo gravimetric analysis shows that there are no combustible or volatile impurities present in these samples. This is further supported by FT-IR studies, which show three types of interactions between hydroxyapatite nanoparticles and poly(acrylic acid).","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"32 1","pages":"21-29"},"PeriodicalIF":0.0,"publicationDate":"2016-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84994965","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}
Pub Date : 2016-01-25DOI: 10.6000/1929-5030.2016.05.01.4
R. Shoji, Shun Ikenomoto, Nobumitsu Sunaga, M. Sugiyama, T. Akitsu
New chiral salen-type Cu(II) complexes ( 1-9 ) were prepared, and the effects of different substituent groups on their absorption spectra were evaluated using time-dependent density functional theory (TD-DFT). Electron withdrawing groups resulted in a red-shift and an increase in the peak intensity. According to cyclic voltammetry analyses, the introduction of electron withdrawing groups brought the redox potentials (E 0 ) in agreement with the orbital level energies determined via TD-DFT. The reduction potentials for 1-9 are less than −0.500 V, and therefore, it is electrochemically possible to dope electrons in TiO 2 . In addition, the oxidation potentials are greater than +0.200 V, indicating that it is electrochemically possible to regenerate the dyes. Preproduction dye-sensitized solar cells (DSSCs) fabricated using compounds 1-9 generated electricity. In particular, the DSSC prepared using 2 (which has electron withdrawing groups and the largest maximum absorption) exceeded the power conversion efficiency of DSSC fabricated using N3 , which is a commonly used Ru(II) complex.
{"title":"Absorption Wavelength Extension for Dye-Sensitized Solar Cells by Varying the Substituents of Chiral Salen Cu(II) Complexes","authors":"R. Shoji, Shun Ikenomoto, Nobumitsu Sunaga, M. Sugiyama, T. Akitsu","doi":"10.6000/1929-5030.2016.05.01.4","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.01.4","url":null,"abstract":"New chiral salen-type Cu(II) complexes ( 1-9 ) were prepared, and the effects of different substituent groups on their absorption spectra were evaluated using time-dependent density functional theory (TD-DFT). Electron withdrawing groups resulted in a red-shift and an increase in the peak intensity. According to cyclic voltammetry analyses, the introduction of electron withdrawing groups brought the redox potentials (E 0 ) in agreement with the orbital level energies determined via TD-DFT. The reduction potentials for 1-9 are less than −0.500 V, and therefore, it is electrochemically possible to dope electrons in TiO 2 . In addition, the oxidation potentials are greater than +0.200 V, indicating that it is electrochemically possible to regenerate the dyes. Preproduction dye-sensitized solar cells (DSSCs) fabricated using compounds 1-9 generated electricity. In particular, the DSSC prepared using 2 (which has electron withdrawing groups and the largest maximum absorption) exceeded the power conversion efficiency of DSSC fabricated using N3 , which is a commonly used Ru(II) complex.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"43 1","pages":"48-56"},"PeriodicalIF":0.0,"publicationDate":"2016-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84761318","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}
Pub Date : 2016-01-25DOI: 10.6000/1929-5030.2016.05.01.1
A. Saha, Soumen Payra, Subhash Banerjee
Over the past decade, catalysis by ionic liquids (ILs) has experienced a tremendous growth in the context of “Green Chemistryâ€, and there are numerous examples of a variety of catalytic reactions that have been successfully carried out in such neoteric media.The great enthusiasm for catalysis in ILs is not only driven by the curiosity of chemists, but also due to the growing awareness of developing greener reactions or process media in catalytic science and greener catalytic technologies due their advantages of unique physical and chemical properties as compared to traditional volatile organic solvents.Recently, development of chiral ionic liquids and their applications in asymmetric synthesis have attracted much attention as these reactions have widespread applications in the synthesis of chiral drugs and pharmaceutical industries. Asymmetric induction is mainly achieved by the use of chiral substrates or reagents, chiral catalysts or enzymes. Owing to the vast number of structurally different room temperature ILS that have been synthesized, this review focuses on imidazolium ionic liquids that possess chirality either in the imidazolium moiety or in the anion moiety. The aim of this review is to highlight the recent breakthrough of Chiral ILs in chirality transfer or chiral recognition when used as solvent or co-solvent: the case of task specific ionic liquids is beyond the scope of this review. In the first part, the synthesis of of CILs has been presented and the second part of the review has been devoted on the applications of such CILs in green asymmetric synthesis as well as various pharmaceutical industries.
{"title":"Recent Advances on Design and Synthesis of Chiral Imidazolium Ionic Liquids and their Applications in Green Asymmetric Synthesis","authors":"A. Saha, Soumen Payra, Subhash Banerjee","doi":"10.6000/1929-5030.2016.05.01.1","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.01.1","url":null,"abstract":"Over the past decade, catalysis by ionic liquids (ILs) has experienced a tremendous growth in the context of “Green Chemistryâ€, and there are numerous examples of a variety of catalytic reactions that have been successfully carried out in such neoteric media.The great enthusiasm for catalysis in ILs is not only driven by the curiosity of chemists, but also due to the growing awareness of developing greener reactions or process media in catalytic science and greener catalytic technologies due their advantages of unique physical and chemical properties as compared to traditional volatile organic solvents.Recently, development of chiral ionic liquids and their applications in asymmetric synthesis have attracted much attention as these reactions have widespread applications in the synthesis of chiral drugs and pharmaceutical industries. Asymmetric induction is mainly achieved by the use of chiral substrates or reagents, chiral catalysts or enzymes. Owing to the vast number of structurally different room temperature ILS that have been synthesized, this review focuses on imidazolium ionic liquids that possess chirality either in the imidazolium moiety or in the anion moiety. The aim of this review is to highlight the recent breakthrough of Chiral ILs in chirality transfer or chiral recognition when used as solvent or co-solvent: the case of task specific ionic liquids is beyond the scope of this review. In the first part, the synthesis of of CILs has been presented and the second part of the review has been devoted on the applications of such CILs in green asymmetric synthesis as well as various pharmaceutical industries.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"17 1","pages":"3-20"},"PeriodicalIF":0.0,"publicationDate":"2016-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77815875","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}
Pub Date : 2016-01-25DOI: 10.6000/1929-5030.2016.05.01.3
Maiko Ito, T. Akitsu, M. Palafox
We have prepared hybrid materials of azobenzene and chiral Schiff base Ni(II), Cu(II), and Zn(II) complexes and investigated their linearly or circularly polarized UV (ultraviolet) light-induced supramolecular orientation with polarized electronic and IR spectra or CD (circular dichroism) spectra. The experimental FT-IR (Fourier transfer-infrared) spectra of azobenzene molecules were recorded at room temperature, and the results were compared with quantum chemical theoretical values using B3LYP, M052X, and M062X DFT (density functional theory) methods. The interaction of azobenzene with PMMA was simulated. Molecular geometry, vibrational wavenumbers, and thermodynamic parameters were calculated in all these systems. With the help of specific scaling procedures for the computed wavenumbers, the experimentally observed FT-IR bands were analyzed and assigned to different normal modes of the molecule. Most modes had wavenumbers in the expected range, and the error obtained was in general very low. Several general conclusions were deduced.
{"title":"Theoretical Interpretation of Polarized Light-Induced Supramolecular Orientation on the Basis of Normal Mode Analysis of Azobenzene as Hybrid Materials in PMMA with Chiral Schiff Base Ni(II), Cu(II), and Zn(II) Complexes","authors":"Maiko Ito, T. Akitsu, M. Palafox","doi":"10.6000/1929-5030.2016.05.01.3","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.01.3","url":null,"abstract":"We have prepared hybrid materials of azobenzene and chiral Schiff base Ni(II), Cu(II), and Zn(II) complexes and investigated their linearly or circularly polarized UV (ultraviolet) light-induced supramolecular orientation with polarized electronic and IR spectra or CD (circular dichroism) spectra. The experimental FT-IR (Fourier transfer-infrared) spectra of azobenzene molecules were recorded at room temperature, and the results were compared with quantum chemical theoretical values using B3LYP, M052X, and M062X DFT (density functional theory) methods. The interaction of azobenzene with PMMA was simulated. Molecular geometry, vibrational wavenumbers, and thermodynamic parameters were calculated in all these systems. With the help of specific scaling procedures for the computed wavenumbers, the experimentally observed FT-IR bands were analyzed and assigned to different normal modes of the molecule. Most modes had wavenumbers in the expected range, and the error obtained was in general very low. Several general conclusions were deduced.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"29 1","pages":"30-47"},"PeriodicalIF":0.0,"publicationDate":"2016-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73218391","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}
Pub Date : 2016-01-01DOI: 10.6000/1929-5030.2016.05.02.2
Y. Kudo, S. Nakajima, N. Horiuchi
Ion-pair formation constants ( K MA 0 ) for MA + = MPic + and MCl + in water were determined at 298 K and ionic strength → 0 by extraction experiments of picric acid (HPic) in the presence of M(II) in the water phase into benzene (Bz) and by potentiometry with a commercial Cl - -selective electrode, respectively. Here, M denotes Ca(II), Sr(II), Ba(II), Cu(II), and Cd(II). In adding Pb(II) data, a relation between K MA 0 values was K MCl 0
在298 K和离子强度→0条件下，分别用苦荞酸(HPic)在M(II)存在的水相中萃取成苯(Bz)和商用Cl -选择电极电位法测定了水中MA + = MPic +和MCl +的离子对形成常数(K MA 0)。其中，M表示Ca(II)、Sr(II)、Ba(II)、Cu(II)、Cd(II)。在添加Pb(II)数据时，对于给定的M(II)， K MA 0值之间的关系为K MCl 0
{"title":"Determination of Ion-Pair Formation Constants for MA+ Ions (M = Ca, Sr, Ba, Cu, Cd) with A- = Picrate Ion in Water by Picric Acid Extraction into Benzene","authors":"Y. Kudo, S. Nakajima, N. Horiuchi","doi":"10.6000/1929-5030.2016.05.02.2","DOIUrl":"https://doi.org/10.6000/1929-5030.2016.05.02.2","url":null,"abstract":"Ion-pair formation constants ( K MA 0 ) for MA + = MPic + and MCl + in water were determined at 298 K and ionic strength → 0 by extraction experiments of picric acid (HPic) in the presence of M(II) in the water phase into benzene (Bz) and by potentiometry with a commercial Cl - -selective electrode, respectively. Here, M denotes Ca(II), Sr(II), Ba(II), Cu(II), and Cd(II). In adding Pb(II) data, a relation between K MA 0 values was K MCl 0 <K MPic 0 for a given M(II).For CdPic + , the K MA 0 value (= 136mol -1 dm 3 ) determined by the HPic extraction was somewhat larger than that (= 108) potentiometrically-determined before with a Cd 2+ -selective electrode, while for CaPic + the former value (= 89) equaled the latter one (= 88) determined before with a Ca 2+ -selective electrode.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"10 1","pages":"71-75"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82805272","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}
This paper reports densities at atmospheric pressure and at three temperatures T = (283.15, 298.15, and 313.15) K of eight binary mixtures involving a branched hexane (3-methylpentane or 2,2-dimethylbutane) and each one of the isomeric chlorobutanes (1-chlorobutane, 2-chlorobutane, 1-chloro-2-methylpropane or 2-chloro-2-methylpropane). Excess volumes were calculated from experimental densities and correlated with the Redlich-Kister equation. Moreover, the excess volumes were analysed using the Prigogine-Flory-Patterson theory.
Pub Date : 2015-12-18DOI: 10.6000/1929-5030.2015.04.04.4
R. Yusupov, Z. Dinh, S. A. Bakhteev
In modeling the regions of precipitation and formation of thin films, we used four conditions: 1. The rule of solubility product; 2. The rule of molecular solubility; 3. The rule of solubility by intermediate; 4. Condition of precipitate of priority. This technique was used to build mathematical models of equilibriums from the pH of solution, concentration of reactants, and temperature. Mathematical models were also developed on the basis of experimental data obtained by potentiometry, residual concentration, thermogravimetry, etc. This model considers fluctuations of the pH of solution and predicts the chemical composition of compounds. It has been demonstrated that in synthesizing target compounds, the possibility of processes of fluctuations must be taken into account. A systemic mathematical model has been designed to optimize the synthesis of thin films and target compounds.
{"title":"New Conditions of Saturation of Aqueous Solutions for the Modeling of Regions of Solid Phases","authors":"R. Yusupov, Z. Dinh, S. A. Bakhteev","doi":"10.6000/1929-5030.2015.04.04.4","DOIUrl":"https://doi.org/10.6000/1929-5030.2015.04.04.4","url":null,"abstract":"In modeling the regions of precipitation and formation of thin films, we used four conditions: 1. The rule of solubility product; 2. The rule of molecular solubility; 3. The rule of solubility by intermediate; 4. Condition of precipitate of priority. This technique was used to build mathematical models of equilibriums from the pH of solution, concentration of reactants, and temperature. Mathematical models were also developed on the basis of experimental data obtained by potentiometry, residual concentration, thermogravimetry, etc. This model considers fluctuations of the pH of solution and predicts the chemical composition of compounds. It has been demonstrated that in synthesizing target compounds, the possibility of processes of fluctuations must be taken into account. A systemic mathematical model has been designed to optimize the synthesis of thin films and target compounds.","PeriodicalId":15165,"journal":{"name":"Journal of Applied Solution Chemistry and Modeling","volume":"23 1","pages":"185-193"},"PeriodicalIF":0.0,"publicationDate":"2015-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86351426","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：