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4QUANTUM CHEMICAL ANALYSIS OF FFPA-1 BRANDED
CORROSION INHIBITOR
1Ishankulova Mehri Muratovna, 2Beknazarov Khasan Soyibnazarovich, 3Ishonkulova GulxonTogaymuratovna
1Angren university, teacher, 2Angren university DSc, professor, 3Angren university, teacher https://doi.org/10.5281/zenodo.11114082
Abstract. In this article, the quantum chemical analysis of FFPA-1 brand corrosion inhibitor synthesized based on monoethanolamine, formalin, and orthophosphoric acid is carried out using Avogadro, Hyper Chem 8.01, Asselrys MS Modeling 3.0.1 software, using limited Semi-empirical (UHF) method, using SCF-MO Calculations were performed on an Intel Pro Pentium 1.40 GHz computer using the semi-empirical AM1, MNDO, PM3 and RM1 methods. Molecular geometry optimization was carried out using the Polak-Ribiere (Conjugate gradient) algorithm.
Keywords: monoethanolamine, formalin and orthophosphoric acid, Avogadro, Hyper Chem 8.01, Asselrys.
Introduction
The process of corrosion is a process of chemical and electrochemical as well as biological degradation of metals as a result of environmental effects [1,2]. According to the mechanism of the process, there is chemical, electrochemical, and biochemical corrosion. Corrosion begins at the surface of the metal and spreads deeper with further development of the process. The environment in which metal corrosion occurs is various liquids and gases [3-5]. Various amines, ketones, aliphatic carboxylic acids, and amino acids, as well as products of the interaction of amino alcohols and their derivatives with sulfonamides, carboxylic acids, ethers, and aldehydes, are used as organic inhibitors [6]. Amino acids such as glycine, methionine, and histidine glutamic acid are used as inhibitors against steel corrosion in sulfuric acid, aspartic acid in hydrochloric acid, alanine chloride, and sulfuric acid [7].
Experimental part
Quantum chemical calculation of the reaction property of FFPA-1 brand corrosion inhibitor molecule in Avogadro, Hyper Chem 8.01, Asselrys MS Modeling 3.0.1 by constrained Semi-empirical (UHF) method, using SCF-MO for semi-empirical AM1, MNDO, PM3, and Calculations were performed on an Intel Pro Pentium 1.40 GHz computer using the RM1 method. Molecular geometry optimization was carried out using the Polak-Ribiere (Conjugate gradient) algorithm. These methods make it possible to determine the total energy of the molecule and electron densities of molecular orbitals, as well as the geometric optimization of the studied molecule.
Results and Discussion
One of the important electronic characteristics is the Mulliken effective charges on atoms (CHARGES) and the total energy of the system (TOTAL ENERGY) (Table 3.1).
Based on the results of four selected quantum-chemical calculations, it can be concluded that the high values of the negative effective charge in the FFPA-1 corrosion inhibitor molecule are in the C=O, -OH, N-H, P=O, P-OH groups. indicates that it can form five- and eight-membered chelate compounds.
Table 3.1.
Effective charge distribution in donor atoms of FFPA-1 branded corrosion inhibitor
molecules
FFPA-1 corrosion inhibitor
Calculatio n method
AMI
PM3
Calculatio n method
MNDO
RM1
Table 3.1.
Effective charge values of donor atoms in inhibitor molecules
Atoms AMI, eV MNDO, eV PM3, eV RM1, eV
xxx
S O1(c=o) q v y -0,464 -0,440 -0,510 -0,474
S O1(o-H) q -0,330 -0,324 -0,310 -0,326
S O2(c=o) q -0,464 -0,375 -0,415 -0,384
S N1(NH2) q -0,906 -0,595 -0,520 -0,975
S O1(p=o) q -1,117 -0,658 -0,862 -1,137
S 01(poh) q -0,812 -0,466 -0,694 -0,864
S 02(poh) q -0,824 -0,498 -0,700 -0,905
E -2690,9462 (kkal/mol) - 2616,1700 (kkal/mol) -2673,4993 (kkal/mol) -1816,1677 (kkal/mol)
HOMO = -1,167 eV
LUMO = 2,119 eV
Figure 1. In 2, the distribution of charge in atoms and the localization
of frontier orbitals.
The electron density in the HOMO of Figure 1 is located on the oxygen and secondary nitrogen atoms in the -C=O and P=O groups (Figure 1). The energies of the LUMO and HOMO states are also very different for this ligand. Therefore, Figure 1 also creates a strong field, and according to Pearson's principle of "hard and soft acids and bases", the C=O and P=O groups and the secondary nitrogen atoms compete.
Conclusion
According to the obtained calculation results, based on the results of four selected quantum-chemical calculations, it can be concluded that the highest values of negative effective charge in the XXX molecule are in C=O, -OH, N-H, P=O, and P-OH groups. indicates that these atoms can form five- and eight-membered chelate compounds through coordination bonds with metal.
References
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