Study of Some Physical Properties and thermodynamic functions for mercabtoacetamide derivatives by using calculations (DFT-Model).
Abstract
A study of (2-mercaptoacetamide) novelty ligands were carried out theoretical study by
DFT/B3LYP(3-211G)(d,p) method by using the program (Gaussian 09) .
The results have shown calculation that the compound (C10H12N2O2S2) has the highest value of
thermodynamic functions (E0,H0,G0,A0, CV,CP,S0) but the compound (C4H8N2O2S2) has the lowest
value of these functions when The results showed that both nitrogen atoms (N1(3),N6(12,4)) had the
highest negative charge in the compound (C10H12N2O2S2) which makes it a strong legend when Linked
to metal and the formation of the complex.
For(C6H12N2O2S2,C10H12N2O2S2, C4H8N2O2S2) molecules calculated someof physical properties
( dipole moment μ in Debye ) , orbital energies (EHOMO,ELUMO in eV),IP (in e V) , (measurement
stability ΔE ) , (hardness ɳ) , (Electron Affinity EA),(χElectronegativity)and(Ñ Electrophilicity) in eV
. Also For these molecules the calculated (ΔHf 0 (in KJ/mole) by using (semi-empirical method PM3
model in MOPAC program). Calculation results have shown that the compound (C6H12N2O2S2) the
lower value of the heat of formation (the more Stability) as well as the compound (C10H12N2O2S2) has
the lowest value of ΔE and IP.
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