In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives

Nabila Aoumeur (1) , Noureddine Tchouar (1) , Salah Belaidi (2) , Dalal Harkati (2) , Houmam Belaidi (2, 3) , Abderrahmane Rouane (1)

1 USTO MB - Université des sciences et de la Technologie d'Oran Mohamed Boudiaf [Oran]
2 University of Biskra Mohamed Khider
3 ISCR - Institut des Sciences Chimiques de Rennes

The equilibrium geometries of 1,3,4-thiadiazole derivatives have been determined and analyzed at DFT level employing B3LYP/6-31G(d) basis set. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base).Results such us, fundamental vibrational modes, H-1 NMR isotropic chemical shifts, frontier orbital energies (HOMO, LUMO), band gap energy, dipole moments, net charges are reported and discussed in terms of reactivity of 1,3,4-thiadiazole derivatives. The HOMO and LUMO analysis were used to elucidate information regarding charge transfer within the molecule. Isotropic chemical shifts were calculated using the Gauge-Independent Atomic Orbital (GIOAO) method. Finally, a comparison between the experimental data and the calculated results appeared a good agreement and show exceptional reactivity.

Mots clés: 1; 3; 4-thiadiazole; DFT; MESP; GIOAO; vibrational analysis

Domaines: Chimie

Nabila Aoumeur, Noureddine Tchouar, Salah Belaidi, Dalal Harkati, Houmam Belaidi, et al.. In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives. Revue Roumaine de Chimie, 2019, 64 (11), pp.935-948. ⟨10.33224/rrch.2019.64.11.02⟩. ⟨hal-02531299⟩