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 106
- 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...
Synthesis, spectroscopic (NMR and FT-IR) and theoretical (HF and DFT) investigation of dimethyl (Z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butendioate
Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimet...
The anti cancer effects of Stachys Lavandulifolia extract
Stachys is one of the largest genera in the flowering plant family. It is in the subfamily Lamioideae (Labiatae), spreading and growing in different parts of Iran. The purpose of this study was to investigate the chemica...
Electrosynthesis and optical modeling of ZnO nanostructures
Optical modeling was applied for obtaining absorbance spectra and band gap values for different morphology of ZnO semiconductor. In optical modeling, the relative permittivity scalars of zinc oxide coral like nanorods we...
Ultrasound assisted dichlorocarbene addition to 1,3-bis(allyloxy)-5-methylbenzene under biphasic condition: A kinetic study
A new multi-site phase-transfer catalyst (MPTC), viz., N,N’-dioctyl-4,4’-bipyridium dibromide containing bi-site was prepared and proved by FT-IR, 1H NMR, 13C NMR, mass and elemental analysis. The enhancement of C-N+ pea...