Mohammad Zakarianezhad
Payam Noor University
[ 1 ] - Theoretical study on the mechanism of stable phosphorus ylides derived from 5-aminoindazole in the presence of different dialkyl acetyelenedicarboxylates
In the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of NH-acid, such as 5-aminoindazole 3 were investigated theoretically. Quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. The first step of ...
[ 2 ] - Experimental and Theoretical Study of Stable Phosphorus Ylides Derived from 5-Nitroindazole in the Presence of Different Acetyelenic Esters: Furthure Insight into the Reaction Mechanism
The kinetics of the reactions between triphenylphosphine 1 and dialkyl acetylenedicarboxylates 2, in the presence of a NH-acid such as 5-nitroindazole 3,were studied. Corresponding kinetic parameters to all reactions were evaluated, with the second order rate constant (k) values calculated. Effects of solvent, temperature, and reactant...
[ 3 ] - Theoretical insights into the adsorption behavior of CO molecules on the pure and Vn-doped BN nanotubes
Interaction of pure and Vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with CO molecules was studied using B3LYP/6-311++G(d) theoretical level. Substituting V instead of B atoms, increased the reactivity of nanotube. From the results, the complex stability depends on the direction and the number of the CO molecules interacted with the nanotube. In this work, the quantum...
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