Organic chemistry
Abolfazl Olyaei; Zohreh Derikvand; Fatemeh Noruzian; Mahdieh Sadeghpour
Volume 4, Issue 3, pp. 236-358, Serial No. 12 , July 2016, , Pages 337-346
Abstract
Al-MCM-41 nanoreactors is found to be a remarkable efficient catalyst for one-pot multicomponent cyclocondensation of benzil, aniline or ammonium acetate and aromatic aldehydes for the synthesis of polysubstituted imidazoles under solvent-free conditions. The reaction was efficiently promoted by 10 mg ...
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Al-MCM-41 nanoreactors is found to be a remarkable efficient catalyst for one-pot multicomponent cyclocondensation of benzil, aniline or ammonium acetate and aromatic aldehydes for the synthesis of polysubstituted imidazoles under solvent-free conditions. The reaction was efficiently promoted by 10 mg nano-Al-MCM-41 and the heterogeneous catalyst was recycled for four runs in this reaction without losing its catalytic activity. The key advantages of this process are operational simplicity, reusable catalyst, shorter reaction time, convenient work-up procedures, avoiding the use of organic solvents and purification of products by non-chromatographic methods. By this advantage, several polysubstituted imidazoles as pharmaceutical important molecules can be prepared in high yield and high purity.
Physical chemistry
Reza Behjatmanesh; Negin Safaeian
Volume 2, Issue 2, pp. 82-163, Serial No. 3 , April 2014, , Pages 147-156
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 ...
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: 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.