pKa predictions of some aniline derivatives by ab initio calculations
Journal Title: Iranian Chemical Communication - Year 2014, Vol 2, Issue 2
Abstract
: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to simulate solvation Gibbs free energy. Furthermore, one similar level and basis set has been linked to IEFPCM and DPCM models to compare the results. To relate gas-phase Gibbs free energy to the solution Gibbs free energy, a simple thermodynamic cycle is used. Results show that quantum chemical calculations are robust techniques for estimating acidity constants.
Authors and Affiliations
Reza Behjatmanesh, Negin Safaeian
Keywords
Related Articles
- EP ID EP258468
- DOI -
- Views 105
- Downloads 0
One-pot, organocatalytic synthesis of spirooxindoles using citric acid in aqueous media
The development of multicomponent reactions designed to produce elaborate biologically active compounds has become an important area of research in organic, combinatorial, and medicinal chemistry. in this Manuscript, a f...
Isolation and characterization of curcumin from powdered rhizomes of turmeric plant marketed in Maragheh city of Iran with soxhlet technique
Turmeric (Curcuma longa L.) is extensively used as a spice, food preservative and colouring material. It has been used in traditional medicine for various diseases. Curcumin, the main yellow bioactive component of turmer...
Fe2V4O13 assisted hetero-Fenton mineralization of methyl orange under UV-A light irradiation
Fe2V4O13 is prepared and characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), UV-diffuse reflectance spectroscopy (UV-DRS), high resolution scanning electron microscopy (HR-SEM) using energy disp...
Surfactant-assisted synthesis of Barium hexaferrite nanoparticles by hydrothermal method
In the present work, the synthesis of Barium hexaferrite (BaFe12O19) nanoparticles in the presence of a large excess amount of OH− anions by the hydrothermal method in the presence and absence of surfactants such as Sodi...
Green and efficient synthesis of functionalized 3-amino-2-oxofuranes using trityl chloride
Extremely facile and efficient procedure has been developed for the synthesis of alkyl 2,5-dihydro-2-oxo-5-aryl-3-(arylamino) furan-4-carboxylate in the presence of trityl chloride (TrCl) as an organic catalyst in ethano...