scholarly journals Exploring the nature of the clopidogrel–bromocresol green interactionviaspectrophotometric measurements and quantum chemical calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (51) ◽  
pp. 29104-29114 ◽  
Author(s):  
Sabrein H. Mohamed ◽  
Alyaa I. Magdy ◽  
Ashour A. Ahmed
Keyword(s):  
Quantitative Analysis ◽  
Aqueous Medium ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Antiplatelet Agent ◽  
Ion Pair ◽  
Electronic Transitions ◽  
Bromocresol Green ◽  
Clopidogrel Bisulfate

The nature of the different electronic transitions of clopidogrel bisulfate; antiplatelet agent, in BCG ion-pair and quantitative analysis based on extracting a yellow-formed ion-pair into chloroform from aqueous medium is obtained.

Wechselwirkungen in Kristallen, 35 [ 1, 2] Einkristallzüchtung von Na⊕⊖C(NO2)3 [***] aus Etherlösungen zu einem polymeren Band [(Na⊕⊖C(NO2)3) Dioxan]∞ und einem Lösungsmittel-getrennten Ionenpaar [(Na⊕/18-Krone-6)(THF)2]⊕ [(Na⊕/18-Krone-6)(ONO-C⊖(NO2)2)2]⊖ / Interactions in Crystals, 35 [1, 2] Single Crystal Growths of Na⊕⊖C(NO2)3[***] from Ether Solutions to a Polymer Band [(Na⊕⊖C(NO2)3)Dioxane]∞ and to a Solvent-Separated Ion Pair [(Na⊕/18-Crown-6)(THF)2]⊕[(Na⊕/18-Crown-6)(ONO-C⊖(NO2)2)2]⊖

1994 ◽  
Vol 49 (8) ◽  
pp. 1012-1020 ◽  
Author(s):  
H. Bock ◽  
T. Hauck ◽  
C. Näther ◽  
Z. Havlas
Keyword(s):  
Single Crystal ◽  
Charge Distribution ◽  
Quantum Chemical Calculations ◽  
Sodium Salt ◽  
Quantum Chemical ◽  
Ion Pair ◽  
Hazard Warning

The sodium salt of the most simple polynitro-substituted hydrocarbon anion. Na⊕⊖C(NO2)3, (for a hazard warning cf. [***]) crystallizes from ether solutions without and with addition of 18-crown-6 either in a polymer band. [(Na⊕⊖C(NO2)3)dioxane]∞, or as a solvent- separated ion pair, [(Na⊕/18-crown-6)(THF2]⊕[(Na⊕/18-crown-6)(O2N-C⊖(NO2)2)2]⊖. The Na⊕ cations are each 8-fold coordinated in hexagonal bipyramidal arrangement. According to extensive quantum-chemical calculations based on the structure coordinates, the formation of these novel salts can be traced back to the charge distribution in the anions ⊖C(NO2)3. which due to negatively charged oxygen centers are favorable complex ligands. The structure determining effects of solvation are discussed.

Application of solvaton model to quantum-chemical study of influence of solvation on the chemical process NH3 + HF → NH+4 + F-

1980 ◽  
Vol 45 (8) ◽  
pp. 2308-2314 ◽  
Author(s):  
Stanislav Miertuš ◽  
Josef Bartoš
Keyword(s):  
Aqueous Medium ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Pair ◽  
Polar Components ◽  
The Right ◽  
Equilibrium Geometries ◽  
Reaction Equilibrium ◽  
Influence Of Solvent

Influence of solvent (H2O) on the system NH3 + HF NH+4 + F- has been studied with the use of the solvaton model at the level of the semiempirical CNDO/2 method. The solvent has been found to cause changes in equilibrium geometries and charge distributions particularly in the polar components of the system. Hydration stabilizes much more the charged components, hence the reaction equilibrium should be shifted to the right in aqueous medium. Hydration also facilitates the proton-transfer from HF to NH3, and the ion pair H3NH+...F- should be the most stable intermediate in aqueous medium according to the calculations.

Electronic Spectra and Photochemical Properties of Acetyldihydroquinolinones

1992 ◽  
Vol 47 (12) ◽  
pp. 1775-1778 ◽  
Author(s):  
Snezhana Bakalova ◽  
Ivanka Kavrakova
Keyword(s):  
Quantum Chemical Calculations ◽  
Uv Irradiation ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Polyphosphoric Acid ◽  
Acyl Migration ◽  
Electronic Transitions ◽  
Radical Mechanism ◽  
Photochemical Rearrangement ◽  
Photochemical Properties

The absorption and luminescence properties of 6-acetyl-2,3-dihydro-4(1H)-quinolinone are described and compared to those of the parent 2,3-dihydro-4(1H)-quinolinone. The character of the electronic transitions is determined by PPP quantum chemical calculations.An N-acyl migration leading to the formation of 6-acetyl-2,3-dihydro-4(1H)-quinolinone takes place upon UV irradiation or heating with polyphosphoric acid of 1-acetyl-2,3-dihydro-4-(1H)-quinolinone. A radical mechanism of the photochemical rearrangement is proposed.

Quantitative Analysis of Infrared Spectra of Binary Alcohol + Cyclohexane Solutions with Quantum Chemical Calculations

2020 ◽  
Vol 124 (16) ◽  
pp. 3077-3089
Author(s):  
Aseel M. Bala ◽  
William G. Killian ◽  
Cesar Plascencia ◽  
Jackson A. Storer ◽  
Andrew T. Norfleet ◽  
...  
Keyword(s):  
Quantitative Analysis ◽  
Quantum Chemical Calculations ◽  
Infrared Spectra ◽  
Quantum Chemical
Sign in / Sign up

Export Citation Format

Share Document