Nanotechnology Research and Practice

3-9

Authors: M. El idrissi, S. Zouitina, A. Barhoumi, A. Zeroual, A. Tounsi, K. El Harfi, M. Mbarki

In the present work we used density functional theory (DFT) with B3LYP/6-31G to study the reaction 6-Methyl-3-[1-(2-methyl-2H-indazol-6-ylamino)-ethylidene]-pyran-2,4-dione (R1), 3-[1-(2-Allyl-2H-indazol-6-ylamino)-ethylidene]-6-methyl-pyran-2,4-dione (R2) and 6-(2,5-Dimethyl-pyrrol-1-yl)-2-ethyl-2H-indazole (R3) were synthesized and examined as corrosion inhibitors for mild steel in 1.0 M HCl. It is noticed that R1 as more effective inhibitor than R3, this last as more effective inhibitor than R2. The theoretical calculation validate that these compounds can suck up on the mild steel surface by distributing the separate pair electrons of the hetero-atoms with iron atoms or by admitting electrons from the iron surfaces. The presence of the pyrrole group is assumed to be responsible for the elevated inhibition efficiency of R1. Determining the energies of the frontier molecular orbitals, chemical potentials, transfer charge quantities, and electrophilicity and nucleophilicity indices. We used the same method to calculate ionisation potentials, electronic affinities, hardness, softness, electrophilic Parr functions and the nucleophilic Parr.

19-33

Authors: H. Essassaoui, H. El ouafi, Z. Jalil, M. Echajia, A. Moubarik, M. oubenali, M. Mbarki, K. El Harfi, M. El idrissi

The objective of our work was to study 7 molecules derived from anilides, which enabled us to determine their geometric, structural, electronic and optical properties. And other shares using calculated parameters: Energy of the orbital borders, electronic affinity, index of the global electrophile and electronic chemical potential. The results obtained showed that the toxicity of these molecules is influenced with different degrees by several descriptors. We find that 3 molecules out of 7 studied are more toxic has been studied within the density functional theory (DFT) at the B3LYP/6-31(d,p) computational level.