Multiequilibria of 2-(2'-furanyl)-1H-benzimidazole neutral and protonated forms in the presence of amphiphilic aggregates

1992 ◽  
Vol 26 (12) ◽  
pp. 2448-2453 ◽  
Author(s):  
Antonio Lopes ◽  
Antonio L. Macanita ◽  
Fernando S. Pina ◽  
Eurico Melo ◽  
Heinrich Wamhoff
Keyword(s):  
Protonated Forms ◽  
Amphiphilic Aggregates

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

2020 ◽  
Author(s):  
Nayyereh hatefi ◽  
William Smith
Keyword(s):  
Heat Capacity ◽  
Electronic Structure ◽  
Co2 Capture ◽  
Carbon Capture ◽  
Ideal Gas ◽  
Thermochemical Properties ◽  
Temperature Range ◽  
Comparison Results ◽  
Electronic Structure Methods ◽  
Protonated Forms

<div>Ideal{gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, Cp) of 49 alkanolamines potentially suitable for CO2 capture applications and their carbamate and protonated forms were calculated using two high{order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular{based thermodynamic models of CO2 capture processes involving these species. The Cp data for each species over the temperature range 200 K{1500 K is presented as functions of temperature in the form of NASA seven-term polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal/mol and the B3LYP/aug-cc-pVTZ results are of nferior quality..</div>

Oxidation of ethylenediphosphinetetraacetate anions

1983 ◽  
Vol 48 (9) ◽  
pp. 2604-2608
Author(s):  
Jana Podlahová ◽  
Jaroslav Podlaha
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Peroxide ◽  
Electronic Structure ◽  
Acid Solutions ◽  
Tetraacetic Acid ◽  
Single Product ◽  
Weakly Acid ◽  
Inhibiting Effect ◽  
Oxidation By Molecular Oxygen ◽  
Protonated Forms

The oxidation of the ethylenediphosphinetetraacetate anion and its protonated forms by iodine, periodate, hydrogen peroxide, and oxygen has been studied in aqueous solution. The oxidation by the first three reagents is fast and yields a single product, bis(phosphine oxide), which has been isolated and characterized as ethylenebis(phosphinyl)tetraacetic acid. The oxidation by molecular oxygen proceeds considerably more slowly; in weakly acid solutions its rate is determined by the properties of the oxygen rather than by the electronic structure of the various protonated substrate species. The inhibiting effect of the phosphonium structures takes place only in strongly acid solutions.

Electrostatic effects on ionization equilibria: An MNDO study of proton and hydrogen transfer reactions of 4-fluorobutylamine

1990 ◽  
Vol 55 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Zdeněk Friedl ◽  
Stanislav Böhm
Keyword(s):  
Hydrogen Transfer ◽  
Substituent Effects ◽  
Radical Cations ◽  
Transfer Reactions ◽  
Protonated Forms ◽  
Minor Part ◽  
Bond Strengths ◽  
Ionization Equilibria ◽  
A Minor ◽  
Gas Phase Basicities

The relative enthalpies of proton transfer δ ΔH0and homolytic bond strengths δDH0(B-H+) were calculated by the MNDO method for the sp and ap conformers of 4-flurobutylamine. The data obtained, along with the experimental gas phase basicities, are compared with the values predicted by the electrostatic theory. It is shown that the substituent polar effects FD on the basicities of amines are predominantly due to interactions in their protonated forms (X-B-H+) and/or radical-cations (X-B+.), those in the neutral species (X-B) playing a minor part. A contribution, which is considerably more significant in the sp conformer than in the ap conformer, arises probably also from substituent effects on the homolytic bond strength DH0(B-H+.

Bornane[2,3-b]pyrazino-fused [30]trithiadodecaazahexaphyrin. Synthesis, acid-base behavior and nickel(II) coordination ability

2017 ◽  
Vol 21 (02) ◽  
pp. 135-143
Author(s):  
Tatyana N. Lomova ◽  
Maxim S. Filatov ◽  
Mikhail K. Islyaikin
Keyword(s):  
Kinetic Constant ◽  
Macrocyclic Ligand ◽  
Racemic Mixture ◽  
Order Kinetic ◽  
Acid Base ◽  
Polydentate Ligand ◽  
Destruction Mechanism ◽  
Protonated Forms ◽  
Coordination Ability ◽  
Order Kinetic Equation

Polydentate ligand-bornane[2,3-b]pyrazino-fused [30]trithiadodecaazahexaphyrin has been synthesized by crossover condensation of the racemic mixture of (R/S)-bornane[2[Formula: see text],3[Formula: see text]-b]-2,3-dicyanopyrazine and 2,5-diamino-1,3,4-thiadiazole. Its coordination ability, acid-base behavior and stability were studied by chemical kinetics/thermodynamics, UV-vis spectrophotometry and quantum chemical DFT/B3LYP/6-31G(d,p) methods. The fourth-order kinetic equation with the kinetic constant of 3.38 × 108 s[Formula: see text].mol3.L[Formula: see text] and the association mechanism according to the Langford−Gray classification were established for the fused [30]trithiadodecaazahexaphyrin–nickel diacetate–DMF system. The stepwise protonation of macrocyclic ligand with p[Formula: see text] of -1.41 in CH2Cl2-CF3COOH mixtures at the Hammett acidity functions ([Formula: see text] changed from -2.0 to 2.0 and quantitative parameters of ligand stability in AcOH–H2SO4 mixtures was obtained. The chemical structure of protonated forms and ligand destruction mechanism have been proposed. The obtained results are of interest for development of technological regulations of complex formation and for the transition to the hetero nuclear complexes.

Supramolecular encapsulation of benzimidazole-derived drugs by cucurbit[7]uril

2011 ◽  
Vol 89 (2) ◽  
pp. 139-147 ◽  
Author(s):  
Apurba L. Koner ◽  
Indrajit Ghosh ◽  
Na'il Saleh ◽  
Werner M. Nau
Keyword(s):  
Photophysical Properties ◽  
Solubility Enhancement ◽  
Spectroscopic Techniques ◽  
Protonated Forms ◽  
The Absolute ◽  
Anthelmintic Drugs

UV–vis and NMR spectroscopic techniques were employed to demonstrate the ability of the synthetic macrocyclic host cucurbit[7]uril (CB7) to solubilize and stabilize widely used fungicides and anthelmintic drugs of the benzimidazole family in water, namely, albendazole (ABZ), carbendazim (CBZ), thiabendazole (TBZ), fuberidazole (FBZ), and the parent benzimidazole (BZ). CB7 binds the protonated forms of these guests very strongly (e.g., K = 2.6 × 107 L/mol for ABZ) but their neutral forms significantly more weakly (e.g., K = 6.5 × 104 L/mol for ABZ), which reflects a complexation-induced increase of their pKa values by 2.6 units for ABZ, 2.5 units for CBZ, 4.0 units for TBZ, 3.8 units for FBZ, and 3.5 units for BZ. The absolute drug solubilities increased upon complexation from 0.003 to 0.300 mmol/L for ABZ, from 0.160 to 1.12 mmol/L for CBZ, from 0.110 to 1.11 mmol/L for TBZ, and from 0.25 to 0.75 mmol/L for FBZ (for BZ, the solubility enhancement was found to be insignificant). Complexation by CB7 further improves the photostability of the drugs and alters their photophysical properties.

A Raman and infrared spectroscopic study of triethylenediamine (DABCO) and its protonated forms

1988 ◽  
Vol 66 (5) ◽  
pp. 1249-1257 ◽  
Author(s):  
David A. Guzonas ◽  
Donald E. Irish
Keyword(s):  
Raman Spectrum ◽  
Spectroscopic Study ◽  
Infrared Spectra ◽  
Infrared Spectroscopic Study ◽  
Protonated Forms ◽  
Infrared Spectroscopic ◽  
Vibrational Bands

The Raman and infrared spectra of DABCO have been measured as a function of the pH, and the vibrational bands of the two protonated forms of DABCO have been tabulated and assigned. The frequencies of several of the Raman bands were found to exhibit substantial shifts upon protonation, and the appearance of the Raman spectrum in the region between 900 and 1100 cm−1 in particular shows differences which can be used to differentiate between the three forms of DABCO. The values of the two pKa's were determined from the intensity versus pH plots for the three species.

Theoretical Studies of the Physical Properties of Rodlike and Related Polymers

1988 ◽  
Vol 134 ◽  
Author(s):  
W. J. Welsh ◽  
J. E. Mark ◽  
Y. Yang ◽  
G. P. Das
Keyword(s):  
High Performance ◽  
Liquid Crystalline ◽  
Theoretical Work ◽  
Environmental Resistance ◽  
New Class ◽  
Protonated Forms ◽  
New Type ◽  
Electrooptical Properties ◽  
Cis And Trans ◽  
Strong Acids

ABSTRACTThis review focuses on a new type of para-catenated aromatic polymer being used in the preparation of high-performance films and fibers of exceptional strength, thermal stability, and environmental resistance, including inertness to essentially all common solvents. Polymers of this type include the cis- and trans-poly(p-phenylene benzobisoxazole) (PBO), the cis- and trans-forms of the corresponding poly(pphenylene benzobisthiazole) (PBT), and the structurally similar poly(5,5ʹ-bibenzoxazole-2.2ʹ-diyl-l,3-phenylene) (AAPBO) and poly(2,5-benzoxazole) (ABPBO) and their sulfurcontaining analogues. Because of their rigidity, these polymers become highly oriented in solution and some display liquid crystalline behavior. The purpose of this paper is to summarize the authorsʹ theoretical work on the structures, conformational energies, intermolecular interactions, electronic properties, electrical conductivity, and electrooptical properties of these chains, including, in some cases, the so-called articulated forms and the protonated forms known to exist in strong acids. The emphasis is on how such studies provide a molecular understanding of the unusual properties and processing characteristics of this new class of materials.

Sign in / Sign up

Export Citation Format

Share Document