Journal articles: 'Inorganic Compunds'

1

Kucharska-zoń, Maria, Walter Wojciechowski, and Jerzy Zoń. "Magnetic Properties of Coordination Compunds of 1-Aminólkylphosphonic Acids with Cobat(II)." Phosphorus, Sulfur, and Silicon and the Related Elements 147, no. 1 (January 1, 1999): 461. http://dx.doi.org/10.1080/10426509908053710.

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Acree, William, and James S. Chickos. "Phase Transition Enthalpy Measurements of Organic Compounds. An Update of Sublimation, Vaporization, and Fusion Enthalpies from 2016 to 2021." Journal of Physical and Chemical Reference Data 51, no. 4 (December 1, 2022): 043101. http://dx.doi.org/10.1063/5.0081916.

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The compendium of phase change enthalpies published in two parts in 2016 is updated to include new fusion, vaporization, and sublimation enthalpies published in the interim and includes some earlier data either previously missed or were unavailable. Also included in this article is an update of recent studies on the phase change enthalpies of polyaromatic hydrocarbons. Group values previously evaluated to adjust for temperature of phase changes are updated for aromatic compounds in view of recent experimental data. The new group parameters have been evaluated on the basis of their consistency in providing appropriate temperature adjustments to phase change enthalpies at T = 298 K as evaluated by a thermochemical cycle. This evaluation provides transition temperatures and about 1000 heats of fusion, 700 heats of vaporization, 500 heats of sublimation, and about 50 other heats of transitions for about 30 polyaromatic hydrocarbons and 1100 other molecules consisting of C1-C57 organic compunds, organometallics, inorganic compounds, and ionic liquids taken from about 900 references.

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Purenović, Jelena, Milovan M. Purenović, and Marjan S. Ranđelović. "The Influence of Metal Microelements, Colloids and Organic Phase on Physical-chemical Properties and Processes in Peloids." Chemia Naissensis 4, no. 1 (2021): 18–39. http://dx.doi.org/10.46793/chemn4.1.18p.

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The main emphasis in this study was on the modification of peloid characteristics through maturation processes, physical-chemical analysis of salty geothermal water and intact geomaterial, content of toxic heavy metals, radionuclides, and microorganisms in matured peloid, and physical-chemical processes that occur in a highly heterogeneous and microheterogeneous system solid-water. Main processes were considered to be mass transfer, colloidal processes, adsorption and surface compounding by macro- and micronutrients from salty mineral water with surface groups of intact geomaterial. This study indicated that inorganic and organic components of peloid could be in the form of colloids, suspended macro- and microparticles, ions and molecules. Colloidal silica had special importance in peloids. Due to low maximum solubility of silica, there were a number of processes in which coagulated and floculated particles were created during maturation, especially in the presence of metal cations (e.g., Fe3+ and Al3+) and colloidal metal hydroxides which noticeably reduced the solubility of silica. Single charged alkali metal cations caused coagulation of colloidal silica occupying bridging positions between negatively charged colloidal particles. Colloidal silica in peloid together with other micro- and macro phases, and with the help of numerous microelements, comes in interaction, building a complex surface and occluded compounds. In the multiphase system, very complex organic and inorganic compunds are formed, which are important for therapeutic purposes.

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Guibé, F., Yang Ting Xian, and G. Balavoine. "Reduction of some polyhalogenato- and polyacetoxy-allylic compunds using tributyltin hydride in the presence or absence of palladium catalyst." Journal of Organometallic Chemistry 306, no. 2 (May 1986): 267–72. http://dx.doi.org/10.1016/s0022-328x(00)99714-6.

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Parkins, A. W. "Book Review: Catlytic Reductive Carbonylation of Organic Nitro Compunds. S. Cenini and F. Ragaini. Kluwer Academic Publishers, Dordect, 1996. 339 + xi pages. �115. ISBN 0-7923-4307-7." Applied Organometallic Chemistry 12, no. 7 (July 1998): 520. http://dx.doi.org/10.1002/(sici)1099-0739(199807)12:7<520::aid-aoc748>3.0.co;2-q.

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Green, M. L. H. "Book Review: Gmelin Handbook of Inorganometallic Compounds; Rhenium, Organorhenium Compunds. Part 4: Mononuclear Compounds, 8th edn. Reinhard Albrecht and Herman Somer, Formula Index: Rainer Boher, Bernd Kalbskopf and Paul K�mpf.Editor and Chief Editor: Adolf Slawisch, 296 pages, �720, Springer-Verlag, Berlin, 1996, ISBN 3-540-93734-X, Springer-Verlag, New York, 1996, ISBN 0-387-93734-X." Applied Organometallic Chemistry 12, no. 7 (July 1998): 519. http://dx.doi.org/10.1002/(sici)1099-0739(199807)12:7<519::aid-aoc1748>3.0.co;2-z.

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Amundson, N. R., A. Caboussat, J. W. He, A. V. Martynenko, V. B. Savarin, J. H. Seinfeld, and K. Y. Yoo. "A new inorganic atmospheric aerosol phase equilibrium model (UHAERO)." Atmospheric Chemistry and Physics 6, no. 4 (March 28, 2006): 975–92. http://dx.doi.org/10.5194/acp-6-975-2006.

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Abstract. A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number of the models rely on a priori specification of the phases present in certain relative humidity regimes. Presented here is a new computational model, named UHAERO, that is both efficient and rigorously computes phase behavior without any a priori specification. The computational implementation is based on minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. The mathematical details of the solution are given elsewhere. The model computes deliquescence behavior without any a priori specification of the relative humidities of deliquescence. Also included in the model is a formulation based on classical theory of nucleation kinetics that predicts crystallization behavior. Detailed phase diagrams of the sulfate/nitrate/ammonium/water system are presented as a function of relative humidity at 298.15 K over the complete space of composition.

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Amundson, N. R., A. Caboussat, J. W. He, A. V. Martynenko, V. B. Savarin, J. H. Seinfeld, and K. Y. Yoo. "A computationally efficient inorganic atmospheric aerosol phase equilibrium model (UHAERO)." Atmospheric Chemistry and Physics Discussions 5, no. 5 (September 28, 2005): 9291–324. http://dx.doi.org/10.5194/acpd-5-9291-2005.

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Abstract. A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number of the models rely on a priori specification of the phases present in certain relative humidity regimes. Presented here is a new computational model, named UHAERO, that is both efficient and rigorously computes phase behavior without any a priori specification. The computational implementation is based on minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. The mathematical details of the solution are given elsewhere. The model also computes deliquescence and crystallization behavior without any a priori specification of the relative humidities of deliquescence or crystallization. Detailed phase diagrams of the sulfate/nitrate/ammonium/water system are presented as a function of relative humidity at 298.15 K over the complete space of composition.

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Orr, J. C., and J. M. Epitalon. "Improved routines to model the ocean carbonate system: mocsy 2.0." Geoscientific Model Development 8, no. 3 (March 9, 2015): 485–99. http://dx.doi.org/10.5194/gmd-8-485-2015.

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Abstract. Modelers compute ocean carbonate chemistry often based on code from the Ocean Carbon Cycle Model Intercomparison Project (OCMIP), last revised in 2005. Here we offer improved publicly available Fortran 95 routines to model the ocean carbonate system (mocsy 2.0). Both codes take as input dissolved inorganic carbon CT and total alkalinity AT, tracers that are conservative with respect to mixing and changes in temperature and salinity. Both use the same thermodynamic equilibria to compute surface-ocean pCO2 and simulate air–sea CO2 fluxes, but mocsy 2.0 uses a faster and safer algorithm (SolveSAPHE) to solve the alkalinity-pH equation, applicable even under extreme conditions. The OCMIP code computes only surface pCO2, while mocsy computes all other carbonate system variables throughout the water column. It also avoids three common model approximations: that density is constant, that modeled potential temperature is equal to in situ temperature, and that depth is equal to pressure. Errors from these approximations grow with depth, e.g., reaching 3% or more for pCO2, H+, and ΩA at 5000 m. The mocsy package uses the equilibrium constants recommended for best practices. It also offers two new options: (1) a recently reassessed total boron concentration BT that is 4% larger and (2) new K1 and K2 formulations designed to include low-salinity waters. Although these options enhance surface pCO2 by up to 7 μatm, individually, they should be avoided until (1) best-practice equations for K1 and K2 are reevaluated with the new BT and (2) formulations of K1 and K2 for low salinities are adjusted to be consistent among pH scales. The common modeling practice of neglecting alkalinity contributions from inorganic P and Si leads to substantial biases that could easily be avoided. With standard options for best practices, mocsy agrees with results from the CO2SYS package within 0.005% for the three inorganic carbon species (concentrations differ by less than 0.01 μmol kg−1). Yet by default, mocsy's deep-water fCO2 and pCO2 are many times larger than those from older packages, because they include pressure corrections for K0 and the fugacity coefficient.

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10

Hassanali, Ali A., Jérôme Cuny, Vincenzo Verdolino, and Michele Parrinello. "Aqueous solutions: state of the art in ab initio molecular dynamics." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (March 13, 2014): 20120482. http://dx.doi.org/10.1098/rsta.2012.0482.

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The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of intense activity over the last two decades. The significant increase in computational resources as well as the development of new and efficient algorithms has elevated this method to the status of a standard quantum mechanical tool that is used by both experimentalists and theoreticians. As AIMD computes the electronic structure from first principles, it is free of ad hoc parametrizations and has thus been applied to a large variety of physical and chemical problems. In particular, AIMD has provided microscopic insight into the structural and dynamical properties of aqueous solutions which are often challenging to probe experimentally. In this review, after a brief theoretical description of the Born–Oppenheimer and Car–Parrinello molecular dynamics formalisms, we show how AIMD has enhanced our understanding of the properties of liquid water and its constituent ions: the proton and the hydroxide ion. Thereafter, a broad overview of the application of AIMD to other aqueous systems, such as solvated organic molecules and inorganic ions, is presented. We also briefly describe the latest theoretical developments made in AIMD, such as methods for enhanced sampling and the inclusion of nuclear quantum effects.

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11

Roger, Daniel, and Ewa Napieralska-Juszczak. "Voltage distribution in the windings of high temperature inverter-fed motors." COMPEL - The international journal for computation and mathematics in electrical and electronic engineering 37, no. 5 (September 3, 2018): 1824–36. http://dx.doi.org/10.1108/compel-01-2018-0024.

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Purpose High-temperature (HT°) motors are made with inorganic coils wound with a ceramic-coated wire. They must be carefully designed because the HT° insulating materials have a lower breakdown voltages than the polymers used for insulating standard machines. Design/methodology/approach The voltage distribution between stator coils is computed with high-frequency (HF) equivalent circuits that consider the magnetic couplings and the stray capacitances. Two time scales are used for getting a fast computation of very short voltage spikes. For the first step, a medium time scale analysis is performed considering a simplified equivalent circuit made without any stray capacitance but with the full PWM pattern and the magnetic couplings. For the second step, a more detailed HF equivalent circuit computes voltage spikes during short critical time windows. Findings The computation made during the first step provides the critical time windows and the initial values of the state variables to the second one. The rise and fall time of the electronic switches have a minor influence on the maximum voltage stress. Conversely, the connection cable length and the common-mode capacitances have a large influence. Research limitations/implications HF equivalent circuits cannot be used with random windings but only to formed coils that have a deterministic position of turns. Practical implications The proposed method can be used designing of HT° machine windings fed by PWM inverter and for improving the coils of standard machine used in aircraft’s low-pressure environments. Originality/value The influence of grounding system of the DC link is considered for computing the voltage spikes in the motor windings.

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12

Levitsky, Victor G., Alexey M. Mukhin, Dmitry Yu Oshchepkov, Elena V. Zemlyanskaya, and Sergey A. Lashin. "Web-MCOT Server for Motif Co-Occurrence Search in ChIP-Seq Data." International Journal of Molecular Sciences 23, no. 16 (August 11, 2022): 8981. http://dx.doi.org/10.3390/ijms23168981.

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(1) Background: The widespread application of ChIP-seq technology requires annotation of cis-regulatory modules through the search of co-occurred motifs. (2) Methods: We present the web server Motifs Co-Occurrence Tool (Web-MCOT) that for a single ChIP-seq dataset detects the composite elements (CEs) or overrepresented homo- and heterotypic pairs of motifs with spacers and overlaps, with any mutual orientations, uncovering various similarities to recognition models within pairs of motifs. The first (Anchor) motif in CEs respects the target transcription factor of the ChIP-seq experiment, while the second one (Partner) can be defined either by a user or a public library of Partner motifs being processed. (3) Results: Web-MCOT computes the significances of CEs without reference to motif conservation and those with more conserved Partner and Anchor motifs. Graphic results show histograms of CE abundance depending on orientations of motifs, overlap and spacer lengths; logos of the most common CE structural types with an overlap of motifs, and heatmaps depicting the abundance of CEs with one motif possessing higher conservation than another. (4) Conclusions: Novel capacities of Web-MCOT allow retrieving from a single ChIP-seq dataset with maximal information on the co-occurrence of motifs and potentiates planning of next ChIP-seq experiments.

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Then, Andre, Haotian Zhang, Bashar Ibrahim, and Stefan Schuster. "Bioinformatics Analysis of the Periodicity in Proteins with Coiled-Coil Structure—Enumerating All Decompositions of Sequence Periods." International Journal of Molecular Sciences 23, no. 15 (August 4, 2022): 8692. http://dx.doi.org/10.3390/ijms23158692.

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A coiled coil is a structural motif in proteins that consists of at least two α-helices wound around each other. For structural stabilization, these α-helices form interhelical contacts via their amino acid side chains. However, there are restrictions as to the distances along the amino acid sequence at which those contacts occur. As the spatial period of the α-helix is 3.6, the most frequent distances between hydrophobic contacts are 3, 4, and 7. Up to now, the multitude of possible decompositions of α-helices participating in coiled coils at these distances has not been explored systematically. Here, we present an algorithm that computes all non-redundant decompositions of sequence periods of hydrophobic amino acids into distances of 3, 4, and 7. Further, we examine which decompositions can be found in nature by analyzing the available data and taking a closer look at correlations between the properties of the coiled coil and its decomposition. We find that the availability of decompositions allowing for coiled-coil formation without putting too much strain on the α-helix geometry follows an oscillatory pattern in respect of period length. Our algorithm supplies the basis for exploring the possible decompositions of coiled coils of any period length.

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14

Paul, Anup, Rais Ahmad Khan, Gouse M. Shaik, Jilani P. Shaik, Avdhesh K. Rai, M. Fátima C. Guedes da Silva, and Armando J. L. Pombeiro. "Anthracene appended organotin (IV) compounds: Synthesis, structure elucidation and their cytotoxicity against A549 and RBL cancer cell lines." Applied Organometallic Chemistry, August 15, 2023. http://dx.doi.org/10.1002/aoc.7232.

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Two new anthracene Schiff base triorganotin (IV) compounds trimethylstannyl(E)‐4‐((anthracen‐9‐ylmethylene)amino)benzoate (1) and triphenylstannyl(E)‐4‐((anthracen‐9‐ylmethylene)amino)benzoate (2) were synthesized by mixing trimethylstannyl (or triphenylstannyl) 4‐aminobenzoate and 9‐anthraldehyde in anhydrous toluene under refluxing conditions. Elemental analysis, FT‐IR, 1H‐NMR, 119Sn NMR and ESI‐MS were used to determine the composition of the compounds. X‐ray diffraction analyses revealed the structural details of the compounds. The in vitro cytotoxicity assessment of these compunds was screened against human A‐549 (lung carcinoma) and rat RBL (leukemia) cancer cell lines. Both compounds displayed a pronounced in vitro cytotoxic effect on the subjected cancer cell lines. Notably, the proliferation of A‐549 cells experienced substantial inhibition in the presence of compound 2. The mode of interaction with Hsp90 and NF‐κB p65 proteins responsible for cancer propagation was also assessed by molecular docking. Compounds 1 and 2 bind to the Hsp90 protein with binding energies of −307.65 and −373.45 kcal/mol, respectively, while to NF‐κB p65 protein the binding energies are of −329.35 and −395.35 kcal/mol, in the same order. Compound 2 exhibited a significantly high binding affinity to NF‐κB p65 and Hsp90 proteins validating our experimental findings from the in vitro experiments.

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15

Balogová, Michaela, Shubham Sharma, Paulina Cherek, Sigurjón N. Ólafsson, Sigrídur Jónsdóttir, Helga M. Ögmundsdóttir, and Krishna K. Damodaran. "Cytotoxic effects of halogenated tin phosphinoyldithioformate complexes against several cancer cell lines." Dalton Transactions, 2022. http://dx.doi.org/10.1039/d2dt01127a.

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An organotina compund based on phosphonyl-dithioformate inhibits cancer cell proliferation and induces programmed cell death depending on cell type and shows greater selectivity and potency than cisplatin, affecting DNA in a different way.

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Journal articles on the topic 'Inorganic Compunds'

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