Pub Date : 2014-01-23DOI: 10.2174/1874067701406010001
D. Tayade, A. Kshirsagar, Y. Yang
In present times, the drugs containing S-triazino and thiocarbamido nucleus created their own identity and im- portance in medicinal, pharmaceutical and industrial fields due to their ability of curing wide range of diseases caused by various pathogens. These types of drugs showed remarkable and noticeable antibacterial, antifungal and antiviral activi- ties. Hence, viscometric, refractrometric and interferometric measurements of recently synthesized compound have been investigated at 25°C in 60% dioxane-water system at various concentrations. The results obtained in these studies evi- dently explain polarizability, mutual compensation of dipoles and solute-solvent interactions. The values of acoustic pa- rameters are useful for cross justification of solute-solvent interactions. These results are most indispensable for knowing the pharmacokinetics and pharmacodynamics of any drug. An absorption, transmission, metabolism and excretion of any drug depend on solute-solvent, solute-solute-solvent and solute-solvent-solvent interactions, taking all these things into consideration this research work was carried out.
{"title":"Effect of Dioxane on N-(4-hydroxy-6-methyl-1,3,5-triazin-2-yl)-N’- phenylthiocarbamide","authors":"D. Tayade, A. Kshirsagar, Y. Yang","doi":"10.2174/1874067701406010001","DOIUrl":"https://doi.org/10.2174/1874067701406010001","url":null,"abstract":"In present times, the drugs containing S-triazino and thiocarbamido nucleus created their own identity and im- portance in medicinal, pharmaceutical and industrial fields due to their ability of curing wide range of diseases caused by various pathogens. These types of drugs showed remarkable and noticeable antibacterial, antifungal and antiviral activi- ties. Hence, viscometric, refractrometric and interferometric measurements of recently synthesized compound have been investigated at 25°C in 60% dioxane-water system at various concentrations. The results obtained in these studies evi- dently explain polarizability, mutual compensation of dipoles and solute-solvent interactions. The values of acoustic pa- rameters are useful for cross justification of solute-solvent interactions. These results are most indispensable for knowing the pharmacokinetics and pharmacodynamics of any drug. An absorption, transmission, metabolism and excretion of any drug depend on solute-solvent, solute-solute-solvent and solute-solvent-solvent interactions, taking all these things into consideration this research work was carried out.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2014-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129889097","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 : 2013-09-06DOI: 10.2174/1874067701305010001
Y. Yang, J. V. Kadeisvil, S. Marton
In this paper, we present experimental confirmations of the new chemical species of magnecules identified by R. M. Santilli in 1998 [1], with particular reference to: stability of magnecules at ambient temperature; progressive reduction of magnecular species with the increase of the temperature; termination of magnecular species at a suitable Curie temperature; presence in the magnecular clusters of weakly bonded individual atoms, dimers, and conventional molecules; detection of magnecular clusters under suitable mass spectroscopy; transparency to infrared detectors at the a.m.u. of the clusters (and not at smaller a.m.u. characterizing constituents); dependence of the detected clusters from the elusion time; anomalous adhesion of magnecules to various substances; anomalous mutation of magnecular clusters; anomalous accretion of magnecules by one Hydrogen atom; and other features. It is stressed that conventional gas chromatographic equipment and procedures (that are so effective for the detection of molecules) are ineffective, if not misleading, for the detection of the new species of magnecules, thus explaining the protracted lack of general detection of mag-necules and the need for specialized equipment and procedures. The paper ends with the indication of the environmental advantages of fuels with Santillimagnecular structure due to the general lack of contaminants in the exhaust. The authors shall make available samples of magnecular gases at no cost to qualified chemists for independent analyses.
在本文中，我们对1998年R. M. Santilli[1]发现的磁分子的新化学种类进行了实验证实，特别提到:磁分子在环境温度下的稳定性;随着温度的升高，磁性物质逐渐减少;在合适的居里温度下，磁性物质终止;存在于弱键单个原子、二聚体和常规分子的磁性团簇中;合适质谱法对磁性团簇的检测红外探测器在星系团的A.M.U.上的透明度(而不是在表征成分的较小A.M.U.上);检测到的聚类与躲避时间的相关性;磁性微粒对各种物质的异常粘附;磁性团簇的异常突变;一个氢原子的磁核反常吸积;还有其他功能。需要强调的是，传统的气相色谱设备和程序(对分子的检测是如此有效)对于检测新种类的磁核是无效的，如果不是误导的话，因此解释了长期缺乏对磁核的一般检测和需要专门的设备和程序。文章最后指出，由于废气中一般没有污染物，具有三磁性结构的燃料具有环境优势。作者应免费提供磁性气体样品给合格的化学家进行独立分析。
{"title":"Additional Experimental Confirmations of the New Chemical Species of Santilli Magnecules","authors":"Y. Yang, J. V. Kadeisvil, S. Marton","doi":"10.2174/1874067701305010001","DOIUrl":"https://doi.org/10.2174/1874067701305010001","url":null,"abstract":"In this paper, we present experimental confirmations of the new chemical species of magnecules identified by R. M. Santilli in 1998 [1], with particular reference to: stability of magnecules at ambient temperature; progressive reduction of magnecular species with the increase of the temperature; termination of magnecular species at a suitable Curie temperature; presence in the magnecular clusters of weakly bonded individual atoms, dimers, and conventional molecules; detection of magnecular clusters under suitable mass spectroscopy; transparency to infrared detectors at the a.m.u. of the clusters (and not at smaller a.m.u. characterizing constituents); dependence of the detected clusters from the elusion time; anomalous adhesion of magnecules to various substances; anomalous mutation of magnecular clusters; anomalous accretion of magnecules by one Hydrogen atom; and other features. It is stressed that conventional gas chromatographic equipment and procedures (that are so effective for the detection of molecules) are ineffective, if not misleading, for the detection of the new species of magnecules, thus explaining the protracted lack of general detection of mag-necules and the need for specialized equipment and procedures. The paper ends with the indication of the environmental advantages of fuels with Santillimagnecular structure due to the general lack of contaminants in the exhaust. The authors shall make available samples of magnecular gases at no cost to qualified chemists for independent analyses.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2013-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115424164","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 : 2010-08-19DOI: 10.2174/1874067701004010017
J. Stevens, Lindsey D. Macomber, L. W. Davis
The structures and IR spectra of CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and corresponding alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H have been calculated using the B3LYP method with a 6-311G(2d,2p) basis set. The calculated IR spectra are consistent with, and provide additional confidence in, the available experimental data.
{"title":"IR Spectra and Vibrational Modes of the Hydrofluoroethers CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and Corresponding Alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H~!2010-03-11~!2010-05-19~!2010-08-06~!","authors":"J. Stevens, Lindsey D. Macomber, L. W. Davis","doi":"10.2174/1874067701004010017","DOIUrl":"https://doi.org/10.2174/1874067701004010017","url":null,"abstract":"The structures and IR spectra of CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and corresponding alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H have been calculated using the B3LYP method with a 6-311G(2d,2p) basis set. The calculated IR spectra are consistent with, and provide additional confidence in, the available experimental data.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"27 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2010-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116521610","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 : 2010-07-06DOI: 10.2174/1874067701004010010
K. Kholmurodov, A. Chulkova, K. Yasuoka
{"title":"Molecular Dynamics Study of the Effect of Electrostatic Interactions on the Biphenyl Structure in the Active HNO3 Solvent~!2010-02-01~!2010-04-16~!2010-06-17~!","authors":"K. Kholmurodov, A. Chulkova, K. Yasuoka","doi":"10.2174/1874067701004010010","DOIUrl":"https://doi.org/10.2174/1874067701004010010","url":null,"abstract":"","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"194 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2010-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114223335","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 : 2010-04-06DOI: 10.2174/1874067701004010004
D. Scolari, R. Tucceri
The experimental arrangement in this investigation is one in which poly(o-aminophenol) (POAP) films were supported on thin gold films. Freshly prepared POAP film electrodes were firstly deactivated by interaction with a ferric cation solution and then, they were reactivated by treatment with an alkaline solution. Cyclic Voltammetry (CV) and Sur- face Resistance (SR) measurements were performed to analyze if after consecutive deactivation and reactivation proc- esses, the redox sites distribution (distance between adjacent redox sites) of POAP remained unaltered. By comparing with the resistance response of a freshly prepared POAP film, an attenuation of the gold film resistance within the poten- tial region of maximal electroactivity of POAP was observed after polymer deactivation. This attenuated resistance change was attributed to the creation of polymer inactive zones at the gold film-POAP film interface. Thus, deactivated POAP films exhibit a redox sites distribution with larger distances between active redox sites, as compared with that pre- sent at a gold film surface contacting a non-deactivated poly(o-aminophenol) film. Surface Resistance also showed that while the redox sites distribution of a POAP film with a low degree of deactivation ( c < 0.4), can be recovered without distortion, the redox sites distribution of a POAP film with a degree of deactivation higher than 0.4, suffers a irreversible distortion, which remains even after reactivation by alkaline treatment. This work can be interesting from the practical viewpoint, because conducting properties of POAP, which are associated to the electron hopping process between adja- cent redox sites, should remain substantially unchanged before and after the polymer has been used. In this regard, the re- sults of this work show the restrictive stability conditions of POAP.
{"title":"Deactivation of Poly(o-Aminophenol) Film Electrodes After their Interaction with Ferric Cations. A Study Applying Interfacial Resistance Measurements~!2010-01-22~!2010-03-10~!2010-04-06~!","authors":"D. Scolari, R. Tucceri","doi":"10.2174/1874067701004010004","DOIUrl":"https://doi.org/10.2174/1874067701004010004","url":null,"abstract":"The experimental arrangement in this investigation is one in which poly(o-aminophenol) (POAP) films were supported on thin gold films. Freshly prepared POAP film electrodes were firstly deactivated by interaction with a ferric cation solution and then, they were reactivated by treatment with an alkaline solution. Cyclic Voltammetry (CV) and Sur- face Resistance (SR) measurements were performed to analyze if after consecutive deactivation and reactivation proc- esses, the redox sites distribution (distance between adjacent redox sites) of POAP remained unaltered. By comparing with the resistance response of a freshly prepared POAP film, an attenuation of the gold film resistance within the poten- tial region of maximal electroactivity of POAP was observed after polymer deactivation. This attenuated resistance change was attributed to the creation of polymer inactive zones at the gold film-POAP film interface. Thus, deactivated POAP films exhibit a redox sites distribution with larger distances between active redox sites, as compared with that pre- sent at a gold film surface contacting a non-deactivated poly(o-aminophenol) film. Surface Resistance also showed that while the redox sites distribution of a POAP film with a low degree of deactivation ( c < 0.4), can be recovered without distortion, the redox sites distribution of a POAP film with a degree of deactivation higher than 0.4, suffers a irreversible distortion, which remains even after reactivation by alkaline treatment. This work can be interesting from the practical viewpoint, because conducting properties of POAP, which are associated to the electron hopping process between adja- cent redox sites, should remain substantially unchanged before and after the polymer has been used. In this regard, the re- sults of this work show the restrictive stability conditions of POAP.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"53 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2010-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133464291","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 : 2010-01-09DOI: 10.2174/1874067701004010001
Inhyuk Lee, S. S. Lee, Hwajeong Kim, Hyunjeong Lee, Youngkyoo Kim
We report the performance of polythiophene/fullerene solar cells with a hole-collecting buffer layer that was made using composite films of functionalized multi-walled carbon nanotube (f-MWCNT) and poly(3,4- ethylenedioxythiphene):poly(styrenesulfonate) (PEDOT:PSS). The MWCNT was functionalized with carboxyl groups to bestow solubility in a weak base solvent for mixing with PEDOT:PSS. Results showed that the optical transmittance of the PEDOT:PSS/f-MWCNT composite layer coated substrate sample was slightly improved in some parts of visible and infrared regions. The polymer solar cells with the PEDOT:PSS/f-MWCNT buffer layer exhibited improved short circuit current density but other parameters became poorer than those of control device.
{"title":"Polymer Solar Cells with Polymer/Carbon Nanotube Composite Hole- Collecting Buffer Layers","authors":"Inhyuk Lee, S. S. Lee, Hwajeong Kim, Hyunjeong Lee, Youngkyoo Kim","doi":"10.2174/1874067701004010001","DOIUrl":"https://doi.org/10.2174/1874067701004010001","url":null,"abstract":"We report the performance of polythiophene/fullerene solar cells with a hole-collecting buffer layer that was made using composite films of functionalized multi-walled carbon nanotube (f-MWCNT) and poly(3,4- ethylenedioxythiphene):poly(styrenesulfonate) (PEDOT:PSS). The MWCNT was functionalized with carboxyl groups to bestow solubility in a weak base solvent for mixing with PEDOT:PSS. Results showed that the optical transmittance of the PEDOT:PSS/f-MWCNT composite layer coated substrate sample was slightly improved in some parts of visible and infrared regions. The polymer solar cells with the PEDOT:PSS/f-MWCNT buffer layer exhibited improved short circuit current density but other parameters became poorer than those of control device.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"10 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2010-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128056082","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 : 2009-06-19DOI: 10.2174/1874067700903010024
B. M. Reddy, G. K. Reddy, L. H. Reddy, I. Ganesh
By adopting a simple cost effective microwave-assisted synthesis methodology, nanosized ceria-zirconia solid solution (MW) has been prepared. For comparison purpose, ceria-zirconia solid solution with the same composition was also synthesized by a coprecipitation method (CP) and calcined at 773 K. Both the samples were examined by different characterization techniques namely, X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, transmis- sion electron microscopy, BET surface area and other methods, and evaluated for CO oxidation activity. XRD studies re- vealed formation of monophasic Ce0.5Zr0.5O2 solid solution in the MW sample and Ce0.75Zr0.25O2 solid solution in the CP sample. TEM studies showed the presence of nanometre sized particles with broad particle size distribution in the sample prepared by microwave method. Raman spectroscopy and oxygen storage capacity measurements suggested the presence of more oxygen vacancies and lattice defects in the MW sample. XPS studies indicated a high reducibility and surface en- richment of Ce 3+ ions in the MW sample. Higher CO oxidation activity and lower light off temperature was observed for
{"title":"Synthesis of Nanosized Ceria-Zirconia Solid Solutions by a Rapid Microwave- Assisted Combustion Method","authors":"B. M. Reddy, G. K. Reddy, L. H. Reddy, I. Ganesh","doi":"10.2174/1874067700903010024","DOIUrl":"https://doi.org/10.2174/1874067700903010024","url":null,"abstract":"By adopting a simple cost effective microwave-assisted synthesis methodology, nanosized ceria-zirconia solid solution (MW) has been prepared. For comparison purpose, ceria-zirconia solid solution with the same composition was also synthesized by a coprecipitation method (CP) and calcined at 773 K. Both the samples were examined by different characterization techniques namely, X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, transmis- sion electron microscopy, BET surface area and other methods, and evaluated for CO oxidation activity. XRD studies re- vealed formation of monophasic Ce0.5Zr0.5O2 solid solution in the MW sample and Ce0.75Zr0.25O2 solid solution in the CP sample. TEM studies showed the presence of nanometre sized particles with broad particle size distribution in the sample prepared by microwave method. Raman spectroscopy and oxygen storage capacity measurements suggested the presence of more oxygen vacancies and lattice defects in the MW sample. XPS studies indicated a high reducibility and surface en- richment of Ce 3+ ions in the MW sample. Higher CO oxidation activity and lower light off temperature was observed for","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"42 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126928557","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 : 2009-04-07DOI: 10.2174/1874067700903010018
P. Allegretti, D. Ruiz, E. Castro, J. Furlong
Mass spectra of selected thiomorpholides have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. The predictive value of this methodology in regard to keto-enol equilibria occurring in gas phase is not only supported by the influence of substitution nature and size of these but also by the good correlation found between the selected fragments abundances ratio, semi-empirical calcula- tion (AM1) of the corresponding heats of tautomerization and nuclear magnetic resonance data. The results show that the thioketo-thioenol equilibrium can be studied by mass spectrometry where ionization in the ion source has a negligible ef- fect on the position of that equilibrium and by GC/MS where solvent separation in the analytical column seems to pre- clude shifts from the equilibrium reached at the injection port of the gas chromatograph.
{"title":"Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides","authors":"P. Allegretti, D. Ruiz, E. Castro, J. Furlong","doi":"10.2174/1874067700903010018","DOIUrl":"https://doi.org/10.2174/1874067700903010018","url":null,"abstract":"Mass spectra of selected thiomorpholides have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. The predictive value of this methodology in regard to keto-enol equilibria occurring in gas phase is not only supported by the influence of substitution nature and size of these but also by the good correlation found between the selected fragments abundances ratio, semi-empirical calcula- tion (AM1) of the corresponding heats of tautomerization and nuclear magnetic resonance data. The results show that the thioketo-thioenol equilibrium can be studied by mass spectrometry where ionization in the ion source has a negligible ef- fect on the position of that equilibrium and by GC/MS where solvent separation in the analytical column seems to pre- clude shifts from the equilibrium reached at the injection port of the gas chromatograph.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"64 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131690910","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 : 2009-03-06DOI: 10.2174/1874067700903010008
E. Hoffmann, Z. Fekete, C. Visy, T. Körtvélyesi
A thermochemical investigation of singlet dication (bipolaron) structures in a set of 3-methyl-thiophene oligo- mers (up to the length of 24-mers) was carried out. Equlibrium structures and heats of formation were calculated with the semiempirical quantum chemical method RHF/PM3 for the doubly oxidized forms. All-cisoid planar structural variants of the form An1Qn2An3 were considered, where A and Q are thiophene monomer units in aromatic and quinoidal chain segments, respectively. The types of segments were determined from their bond-length pattern. At this level of theory, di- verse structures combining both types of segments were found stable. The so-called "response equation based quantitative structure-property relationship" (REQ-QSPR) method, recently pro- posed by Fishtik et al. was used to perform and interpret regression data analysis. The REQ-based approach rationalizes mathematical treatment of stoichiometric equations. It provides a simple concept for breaking down a dataset for heat of formation into linear combination of terms that are easy to interpret in the framework of chemical groups. REQ-QSPR in- cludes arbitrary structural descriptors rather than being restricted to using only the number of chemical constituents. Ap- plied to our system, it is demonstrated that modelling nonlinear effects becomes possible as well. Supra-linear dependence of the energy with respect to the bipolaron localization length is indicated by REQ-QSPR, and detailed analysis suggests specific further calculations to carry out for improving the model.
{"title":"Response Equation Based Thermochemical Analysis of Singlet Bipolaron Structures in Oligo(3-Methyl-Thiophenes)","authors":"E. Hoffmann, Z. Fekete, C. Visy, T. Körtvélyesi","doi":"10.2174/1874067700903010008","DOIUrl":"https://doi.org/10.2174/1874067700903010008","url":null,"abstract":"A thermochemical investigation of singlet dication (bipolaron) structures in a set of 3-methyl-thiophene oligo- mers (up to the length of 24-mers) was carried out. Equlibrium structures and heats of formation were calculated with the semiempirical quantum chemical method RHF/PM3 for the doubly oxidized forms. All-cisoid planar structural variants of the form An1Qn2An3 were considered, where A and Q are thiophene monomer units in aromatic and quinoidal chain segments, respectively. The types of segments were determined from their bond-length pattern. At this level of theory, di- verse structures combining both types of segments were found stable. The so-called \"response equation based quantitative structure-property relationship\" (REQ-QSPR) method, recently pro- posed by Fishtik et al. was used to perform and interpret regression data analysis. The REQ-based approach rationalizes mathematical treatment of stoichiometric equations. It provides a simple concept for breaking down a dataset for heat of formation into linear combination of terms that are easy to interpret in the framework of chemical groups. REQ-QSPR in- cludes arbitrary structural descriptors rather than being restricted to using only the number of chemical constituents. Ap- plied to our system, it is demonstrated that modelling nonlinear effects becomes possible as well. Supra-linear dependence of the energy with respect to the bipolaron localization length is indicated by REQ-QSPR, and detailed analysis suggests specific further calculations to carry out for improving the model.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"117 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115376970","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 : 2009-01-16DOI: 10.2174/1874067700903010001
S. Frangini
The Lux-Flood basicity of La2O3-containing alkali molten carbonate mixtures has been quantitatively estimated by a gas solubility method based on the use of acidic gaseous O2 for the titration of the oxide concentration in the melt. The amount of gaseous oxygen dissolved in the melt in form of peroxide ion has been taken as a quantitative probe for the carbonate basicity. Results demonstrate that addition of a 0.5 mol % of La2O3 to alkali carbonates is able to dramatically increase the melt basicity and that the degree of this basicity change mostly depends on the melt composition in terms of the average cation size of the alkali carbonate mixture. Plausible dissolution paths of La2O3 in molten carbonates under both acidic and basic regimes are also discussed.
{"title":"Lux-Flood Basicity of Mixed La2O3-Alkali Molten Carbonates Determined by Analysis of their Oxygen Solubility Properties","authors":"S. Frangini","doi":"10.2174/1874067700903010001","DOIUrl":"https://doi.org/10.2174/1874067700903010001","url":null,"abstract":"The Lux-Flood basicity of La2O3-containing alkali molten carbonate mixtures has been quantitatively estimated by a gas solubility method based on the use of acidic gaseous O2 for the titration of the oxide concentration in the melt. The amount of gaseous oxygen dissolved in the melt in form of peroxide ion has been taken as a quantitative probe for the carbonate basicity. Results demonstrate that addition of a 0.5 mol % of La2O3 to alkali carbonates is able to dramatically increase the melt basicity and that the degree of this basicity change mostly depends on the melt composition in terms of the average cation size of the alkali carbonate mixture. Plausible dissolution paths of La2O3 in molten carbonates under both acidic and basic regimes are also discussed.","PeriodicalId":250297,"journal":{"name":"The Open Physical Chemistry Journal","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133354319","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}
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