Batool Makiabadi
Sirjan University of Technology
[ 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 ] - 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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