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

Abstract


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.

Keywords


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

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Online ISSN: 2605-6895

Authors attest that their work is original and unpublished, and is not under consideration for publication elsewhere. In addition, authors confirm that their paper has not been copied or plagiarized, in whole or in part, from other works.