Electronic structure, thermodynamics functions and physical properties : study for 4-(2-(prop-2-ynyloxy)‎ethyl)‎-1H-1,2,3-triazole derivatives by using Ab Intio calculations(DFT-model)‎

Abstract EN

This study included the adoption of gauss program (Gaussian 03) to use the method of calculation the total (Ab initio of method) according to the method of density function theory (DFT), for the purpose of the expense of dimensional geometric ( lengths and angles bond) when the geometry of a balanced, functions thermodynamic, some physical properties, The calculation results showed that the compound ( R-H) has a higher value than the values of thermodynamic functions (Gᴼ, Hᴼ, Aᴼ, Eᴼ).

The results also showed that the compound (R-Br) has the highest value of the heat capacity (Sᴼ, CP, and CV).

For these compound some physical properties study such ( dipole moment μ in Debye ) , orbital energies (EHOMO , ELUMO in e V ), IP (in e V) , (measurement stability ΔE ) , hardness ɳ and Electron Affinity EA ).Also For these molecules the calculated (ΔHf 0 (in kJ/mole) by using (semi-empirical method AM1 model in MOPAC program).

The calculation results showed that the compound (R-Br) the lower value of the heat of formation (the more Stability) and the compound (R-H) has less value in (energy gap ΔE) that means this compound more active than other compounds ,This difference in results come according to the difference of substituted groups