Thermodynamic description of Tc(iv) solubility and carbonate complexation in alkaline NaHCO3–Na2CO3–NaCl systems

2018 ◽  
Vol 47 (12) ◽  
pp. 4377-4392 ◽  
Author(s):  
A. Baumann ◽  
E. Yalçıntaş ◽  
X. Gaona ◽  
R. Polly ◽  
K. Dardenne ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Thermodynamic Model ◽  
Thermodynamic Description ◽  
Spectroscopic Techniques ◽  
Carbonate Solutions ◽  
Carbonate Complexation ◽  
Alkaline Carbonate

A comprehensive thermodynamic model is derived for the system Tc4+–Na+–Cl−–OH−–HCO3−–CO32−–H2O(l) based upon solubility experiments in alkaline carbonate solutions, advanced spectroscopic techniques and DFT calculations.

scholarly journals Syntheses of epoxides, and structural analysis of ( E ) N -hexyl-3-( trans -3-methyloxiran-2-yl)prop-2-enamide by spectroscopic techniques and DFT calculations

2018 ◽  
Vol 1165 ◽  
pp. 312-317 ◽  
Author(s):  
Alex R. Aguiar ◽  
Elson S. Alvarenga ◽  
Ramon P. Oliveira ◽  
Vania Maria T. Carneiro ◽  
Luciano G. Moura
Keyword(s):  
Structural Analysis ◽  
Dft Calculations ◽  
Spectroscopic Techniques

scholarly journals Comprehensive study on the degradation of ochratoxin A in water by spectroscopic techniques and DFT calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19844-19854 ◽  
Author(s):  
Iris Cagnasso ◽  
Glauco Tonachini ◽  
Silvia Berto ◽  
Agnese Giacomino ◽  
Luisa Mandrile ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ochratoxin A ◽  
Lactone Ring ◽  
Degradation Process ◽  
Spectroscopic Techniques ◽  
Comprehensive Study

The OTA degradation process becomes irreversible only if, following hydrolyzation of the lactone ring, the molecule fragments.

Heat capacities and an updated thermodynamic model for the Li–Sn system

2018 ◽  
Vol 20 (35) ◽  
pp. 22856-22866 ◽  
Author(s):  
Thomas L. Reichmann ◽  
Dajian Li ◽  
Damian M. Cupid
Keyword(s):  
Thermodynamic Model ◽  
Thermodynamic Description ◽  
Heat Capacities ◽  
System P ◽  
Phase Pure

Cp was measured using phase-pure Li–Sn compounds, fitted with a new proposed restricted Maier–Kelley equation, and embedded into a thermodynamic description.

scholarly journals Pyrazolylmethylenepyrimidinetrione: Synthesis, Characterization and DFT Analysis

2019 ◽  
Vol 9 (1S3) ◽  
pp. 289-295
Keyword(s):  
Dft Calculations ◽  
Electrostatic Potential ◽  
Barbituric Acid ◽  
Chemical Entity ◽  
Molecular Properties ◽  
The Other ◽  
Spectroscopic Techniques ◽  
B3lyp Method ◽  
Nlo Materials

A barbituric acid tailored pyrazole chemical entity 1f was synthesized and characterized utilizing analytical and various spectroscopic techniques. Further the molecular properties of the molecule such as optimized structure, FMO analysis, electrostatic potential, Mulliken charges, and NLO characteristics were determined by subjecting 1f in to DFT calculations employing B3LYP method. The outcome imply that the target could be served in one direction as biologically important molecule/intermediate and the other direction as NLO material / an intermediate to construct better NLO materials.

Passivation of iron in alkaline carbonate solutions

1991 ◽  
Vol 35 (2) ◽  
pp. 131-142 ◽  
Author(s):  
M. Jayalakshmi ◽  
V.S. Muralidharan
Keyword(s):  
Carbonate Solutions ◽  
Alkaline Carbonate

Understanding the effect of solvent polarity on the polymorphism of octadecanoic acid through spectroscopic techniques and DFT calculations

CrystEngComm ◽  
2019 ◽  
Vol 21 (2) ◽  
pp. 297-309 ◽  
Author(s):  
Luiz F. Lobato Silva ◽  
Waldomiro Paschoal ◽  
Gardênia S. Pinheiro ◽  
José G. da Silva Filho ◽  
Paulo T. C. Freire ◽  
...  
Keyword(s):  
Organic Solvent ◽  
Stearic Acid ◽  
Dft Calculations ◽  
Solvent Polarity ◽  
Spectroscopic Techniques ◽  
Octadecanoic Acid ◽  
Effect Of Solvent

In this work, the polymorphism of octadecanoic acid (C18H36O2, stearic acid) was studied as a function of organic solvent polarity.

scholarly journals Biological properties and conformational studies of amphiphilic Pd(II) and Ni(II) complexes bearing functionalized aroylaminocarbo-N-thioylpyrrolinate units

2021 ◽  
Vol 17 ◽  
pp. 2812-2821
Author(s):  
Samet Poyraz ◽  
Samet Belveren ◽  
Sabriye Aydınoğlu ◽  
Mahmut Ulger ◽  
Abel de Cózar ◽  
...  
Keyword(s):  
Antifungal Activity ◽  
Dft Calculations ◽  
Biological Properties ◽  
Experimental Results ◽  
Spectroscopic Techniques ◽  
Antituberculosis Activity ◽  
Conformational Studies ◽  
E Coli

A series of novel palladium(II) and nickel(II) complexes of multifunctionalized aroylaminocarbo-N-thioylpyrrolinates were synthesized and characterized by analytical and spectroscopic techniques. The biological properties of the freshly prepared compounds were screened against S. aureus, B. subtilis, A. hydrophila, E. coli, and A. baumannii bacteria and antituberculosis activity against M. tuberculosis H37Rv strains. Also, the antifungal activity was studied against C. albicans, C. tropicalis, and C. glabrata standard strains. A deep conformational survey was monitored using DFT calculations with the aim to explain the importance of the final conformation in the biological experimental results.

scholarly journals A pH-dependent bolt involving cytosine bases located in the lateral loops of antiparallel G-quadruplex structures within the SMARCA4 gene promotor

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Sanae Benabou ◽  
Stefania Mazzini ◽  
Anna Aviñó ◽  
Ramon Eritja ◽  
Raimundo Gargallo
Keyword(s):  
Base Pair ◽  
Thermodynamic Description ◽  
Size Exclusion ◽  
Spectroscopic Techniques ◽  
G Quadruplex ◽  
Exclusion Chromatography ◽  
Additional Stability ◽  
Gene Promotor ◽  
Ph Dependent ◽  
Melting Experiments

Abstract Some lung and ovarian tumors are connected to the loss of expression of SMARCA4 gene. In its promoter region, a 44-nucleotides long guanine sequence prone to form G-quadruplex structures has been studied by means of spectroscopic techniques (circular dichroism, molecular absorption and nuclear magnetic resonance), size exclusion chromatography and multivariate analysis. The results have shown that the central 21-nucleotides long sequence comprising four guanine tracts of disparate length is able to fold into a pH-dependent ensemble of G-quadruplex structures. Based on acid-base titrations and melting experiments of wild and mutated sequences, the formation of a C·C+ base pair between cytosine bases present at the two lateral loops is shown to promote a reduction in conformational heterogeneity, as well as an increase in thermal stability. The formation of this base pair is characterized by a pKa value of 7.1 ± 0.2 at 20 °C and 150 mM KCl. This value, higher than those usually found in i-motif structures, is related to the additional stability provided by guanine tetrads in the G-quadruplex. To our knowledge, this is the first thermodynamic description of this base pair in loops of antiparallel G-quadruplex structures.

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