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DFT Based Simulations Study for Comparative Prediction of Reactivity and Stability of Thiadiazoles | ||
| Journal of Al-Nahrain University - Science | ||
| Article 1, Volume 19, Issue 4, 2016, Pages 26-31 | ||
| Authors | ||
| Zeyad Fadhil; Anwar Hussein | ||
| Abstract | ||
| HOMO and LUMO energies and thermodynamics of a set of thiadiazoles have been evaluated based on Density Functional Theory (DFT) at B3LYP level of theory at 6-31G* in the Gaussian program. The results of HOMO density of frontier orbitals indicate that thiadiaoles, sequence of donor ability is in the order, 2-methyl-1,3,4-thiadiazole > 2,5-dimethyl-1,3,4-thiadiazole > 5-methyl-1,3,4-thiadiazol-2-amine > 1,3,4-thiadiazol-2-amine > 1,3,4-thiadiazole-2,5-diamine. The electron charge density allowed to find out different molecular properties such us the electrostatic potential and the dipole moment, which were finally subject to a comparison leading to a good match obtained between studied molecules. The intramolecular charge transfer has also been confirmed by an HOMO-LUMO analysis. | ||
| Keywords | ||
| thiadiazole; DFT; HOMO; LUMO | ||
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