Acid-base properties and supramolecular structure ofN-[(hydroxymethyl)triazolyl]triflamides: DFT, ab initio, and FTIR study

2016 ◽  
Vol 30 (5) ◽  
pp. e3623 ◽  
Author(s):  
Bagrat A. Shainyan ◽  
Nina N. Chipanina ◽  
Larisa P. Oznobikhina ◽  
Vladimir I. Meshcheryakov
Keyword(s):  
Ab Initio ◽  
Supramolecular Structure ◽  
Acid Base ◽  
Ftir Study ◽  
Base Properties

Acid-base properties of hydroxyapatite(0001) by the adsorption of probe molecules: An ab initio investigation

2021 ◽  
Vol 5 (7) ◽  
Author(s):  
Albert F. B. Bittencourt ◽  
Paulo C. D. Mendes ◽  
Gustavo P. Valença ◽  
Juarez L. F. Da Silva
Keyword(s):  
Ab Initio ◽  
Probe Molecules ◽  
Acid Base ◽  
Base Properties

Acid-base properties and keto-enol equilibrium of a 5-substituted derivative of 1,3-diethyl-2-thiobarbituric acid

2016 ◽  
Vol 22 (2) ◽  
pp. 111-116 ◽  
Author(s):  
Maxim Alexandrovich Lutoshkin ◽  
Nicolay Nicolaevich Golovnev
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Acidic Solution ◽  
Thiobarbituric Acid ◽  
Ab Initio Methods ◽  
Acid Base ◽  
Functional Theory ◽  
Spectrophotometric Data ◽  
Base Properties

AbstractThis article deals with spectrophotometric and ab initio studies of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4Hpyrano[2,3-d]pyrimidin-4-one (HDEAC). Acid-base properties for I = 0.25 and in a strongly acidic solution of HCl (I → 0) were investigated. The obtained value of pKa (5.79±0.02) and -pKH (1.68±0.03) show that this compound is a weaker acid than thiobarbituric acid. For interpretation of the spectrophotometric data the ab initio methods with density functional theory at level PBE0/cc-pVDZ/SMD were used. The most energetically favorable structures for neutral and cationic forms of HDEAC were proposed.

Acid-base properties of 1,3-diphenyl-5-(1H-tetrazol-2-yl)formazan and 1,3-diphenyl-5-(2H-1,2,4-triazol-3-yl)formazan

1982 ◽  
Vol 47 (11) ◽  
pp. 2882-2889
Author(s):  
Nadezhda Likhareva ◽  
Ladislav Šůcha ◽  
Miloslav Suchánek
Keyword(s):  
Computer Program ◽  
Dissociation Constants ◽  
Acid Base ◽  
New Compounds ◽  
Base Properties

Two new compounds from the formazan series, viz. 1,3-diphenyl-5-(1H-tetrazol-2-yl)formazan and 1,3-diphenyl-5-(2H-1,2,4-triazol-3-yl)formazan, were prepared, and the dissociation constants and molar absorptivities of all of their acid-base species were determined spectrophotometrically employing the SPEKTFOT computer program.

Acid-base properties of metals and glasses of Na2O.P2O5-xB2O3 system

1984 ◽  
Vol 49 (10) ◽  
pp. 2355-2362 ◽  
Author(s):  
Juraj Leško ◽  
Marie Dorušková ◽  
Jan Tržil
Keyword(s):  
Boron Oxide ◽  
A Priori ◽  
Optical Basicity ◽  
Galvanic Cell ◽  
Acid Base ◽  
Tetrahedral Configuration ◽  
Relative Basicity ◽  
Base Theory ◽  
Base Properties

Boron oxide in the Na2O.P2O5-x B2O3 system behaves as a Lux base. Its addition to Na2O.P2O5 brings about transformation of a Co(II) indicator from octahedral to tetrahedral configuration, increase in the optical basicity ΛPb(II), increase in the relative basicity of the melt as determined by means of a galvanic cell, and depolymerization reactions releasing PO43- ions. In the Na2O-B2O3 system free of P2O5, boron oxide behaves as a Lux acid. The amphoretic nature of B2O3 is explained in terms of Lux's acid-base theory extended in analogy with the protolysis theory. The theoretical optical basicity values do not indicate the amphoretic behaviour of B2O3 because in this approach boron oxide is a priori regarded as more acidic than Na2O.P2O5.

scholarly journals Differentiation of isomeric metabolites of carbamazepine based on acid-base properties; experimental vs theoretical approach

2021 ◽  
pp. 462275
Author(s):  
Paweł Mateusz Nowak ◽  
Mariusz Mitoraj ◽  
Filip Sagan ◽  
Renata Wietecha-Posłuszny
Keyword(s):  
Theoretical Approach ◽  
Acid Base ◽  
Base Properties
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