Quantum Study of the Reaction Between 2,5-Bis (Pyridin-2-yl) - 1,3,4-Thiadiazole and Nickel(II) in the presence of Sodium Azide by Using DFTB3LYP/6-31G

M. El Idrissi, A. Laachir, Z. Lakbaibi, A. Zeroual, M. Lachgar, A. Tounsi


In the present work we used density functional theory (DFT) with B3LYP/6-31G to study the reaction between 2,5-bis (pyridin-2-yl) -1, 3,4-thiadiazole and sodium azide with nickel(II) triflateby determining theMulliken charges and 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 and softness of the various possible organo-metallic complexesobtained in the course of the reaction. We optimised the geometric parameters of the most stable conformers and compared them with those obtained experimentally.


DFT; electronic atomic population; electrophilicity index; Fukui index; nucleophilicity index

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