The gravimetric and electrochemical strategies such as potentiodynamic polarization and impedance measurements had been applied in this study. Theoretical scientific studies on digital and molecular constructions of three surfactants were being done working with quantum chemical calculations. The choice of these compounds was dependent on molecular framework issues that, these compounds include heteroatoms these as N and O, which induce better adsorption of the inhibitor molecule on to the area of carbon steel. The success of an inhibitor can be associated to its spatial molecular composition, as effectively as with their molecular electronic structure. Also there are selected quantum chemical parameters that can be associated to the interactions of metalinhibitor. Among these, we can point out the energy of the HOMO, which is frequently associated with the capacity of a molecule to donate electrons. For that reason, an boost in the values of EHOMO can facilitate the adsorption and as a result the inhibition performance, by indicating the disposition of the molecule to donate orbital electrons to an ideal acceptor with vacant molecular orbitals. The additional negatively billed an heteroatom is, the far more it can be adsorbed on the metal surface by the donor acceptor 1030377-33-3 distributor form reaction. It is confirmed that, the far more negative the atomic partial expenses of the adsorbed heart, the a lot more simply the atom donates its electrons to the unoccupied orbital of the area atoms of the metal and the a lot more very easily the electrostatic attraction amongst the area and the examined molecules. The areas of optimum electron density are generally the web sites to which electrophiles attacked. Thus, atoms are the lively middle, which have the strongest ability of bonding to the metal surface area. The Mulliken charge distribution is offered in Table 8 for nitrogen and oxygen atoms mainly because nitrogen and oxygen atoms have higher cost densities than carbon and hydrogen atoms so neglecting them. The locations of best electron density are generally the websites to which electrophiles attacked. Consequently, atoms are the active heart, which have the strongest skill of bonding to the metallic surface area. In the oxygen atomic charges are more damaging than the nitrogen atomic charges, so the oxygen atoms are much more very easily adsorbed on the metallic floor. On the other hand is mainly distributed on the area made up of nitrogen and oxygen atoms. Therefore, the spot made up of oxygen and nitrogen atom is most likely the key website of the bonding. Based on the discussion previously mentioned, it can be concluded that the III molecule has many active centers of damaging cost owing to the dispersed N atoms and the included oxygen atoms, while have a little considerably less energetic facilities due to the presence of only ethylene oxide models, respectively. In addition, the regions made up of N and O atoms are the most additional info feasible sites of bonding metallic floor by donating electrons to the steel iron. Due to the fact most of corrosion inhibitors investigated in this paper consist of nitrogen and oxygen groups, we speculated that the corrosion inhibition functionality of them is root in not the personal motion of N atom, but the collective motion of the atoms, and this has been confirmed by experiments.