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Synthesis, structural characterization, DFT computation, and anticorrosive behavior of ethylenediammonium dichloridobis(dihydrogenphosphito)cobaltate(II) on C38 steel in a 1M-HCl solution.

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Title: Synthesis, structural characterization, DFT computation, and anticorrosive behavior of ethylenediammonium dichloridobis(dihydrogenphosphito)cobaltate(II) on C38 steel in a 1M-HCl solution.
Authors: Zerrouk, Mohammed1 (AUTHOR), Ech-chihbi, Elhachmia2,3 (AUTHOR), Er-rajy, Mohammed4 (AUTHOR), Ayub, Ali Raza5 (AUTHOR), Azzaoui, Khalil1 (AUTHOR), Sabbahi, Rachid6 (AUTHOR), Hammouti, Belkheir2 (AUTHOR), Ouarsal, Rachid1 (AUTHOR), Lachkar, Mohammed1 (AUTHOR), Bali, Brahim El1 (AUTHOR) b_elbali@yahoo.com
Source: Inorganic Chemistry Communications. Jun2025, Vol. 176, pN.PAG-N.PAG. 1p.
Subjects: Molecular structure, Molecular orbitals, Infrared spectroscopy, Density functional theory, Electric potential
Abstract: [Display omitted] • (C 2 H 10 N 2)[Co(H 2 PO 3) 2 Cl 2 ] was synthesized in solution. • FTIR spectrum confirms the the phosphite's bands. • TGA-DTA confirms the full loss of the organic part. • The synthesized product acts as an inhibitor. • Adsorption follows Langmuir isotherm. Under normal conditions, the chemical (C 2 H 10 N 2)[Co(H 2 PO 3) 2 Cl 2 ] has been synthesized using the ethylenediamine molecule as a template. Both X-ray diffraction and infrared spectroscopy were used to characterize the title compound. TGA-DTA measurements revealed the thermal stability of the studied complex up to 423 K. The optimal molecular structure and the infrared radiation intensity were determined using density functional theory (DFT/B3LYP) methods with the LanL2DZ basis set; the bands found in the experimental and calculated IR spectra corresponded to the vibrations of the ethylenediammonium cation and the phosphite anion. In addition, boundary molecular orbital (HOMO-LUMO) plots and molecular electrostatic potential (MEP) surfaces are obtained to understand better the electronic properties and reactive sites of chemical species. The calculated structural parameters are in good agreement with the experimental results. Anticorrosive behavior of (C 2 H 10 N 2)[Co(H 2 PO 3) 2 Cl 2 ] on C38 steel in 1M-HCl has been studied using the weight loss method, electrochemical impedance spectroscopy (EIS) and potentiodynamic dynamic polarization techniques. As the concentration of the studied inhibitor increases, The corrosion rate decreases with increasing inhibitor concentration, enhancing inhibition efficiency. A proposed mechanism suggests that adsorption occurs via electrostatic interactions and coordination bonding, forming a protective barrier that inhibits corrosion. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:[Display omitted] • (C 2 H 10 N 2)[Co(H 2 PO 3) 2 Cl 2 ] was synthesized in solution. • FTIR spectrum confirms the the phosphite's bands. • TGA-DTA confirms the full loss of the organic part. • The synthesized product acts as an inhibitor. • Adsorption follows Langmuir isotherm. Under normal conditions, the chemical (C 2 H 10 N 2)[Co(H 2 PO 3) 2 Cl 2 ] has been synthesized using the ethylenediamine molecule as a template. Both X-ray diffraction and infrared spectroscopy were used to characterize the title compound. TGA-DTA measurements revealed the thermal stability of the studied complex up to 423 K. The optimal molecular structure and the infrared radiation intensity were determined using density functional theory (DFT/B3LYP) methods with the LanL2DZ basis set; the bands found in the experimental and calculated IR spectra corresponded to the vibrations of the ethylenediammonium cation and the phosphite anion. In addition, boundary molecular orbital (HOMO-LUMO) plots and molecular electrostatic potential (MEP) surfaces are obtained to understand better the electronic properties and reactive sites of chemical species. The calculated structural parameters are in good agreement with the experimental results. Anticorrosive behavior of (C 2 H 10 N 2)[Co(H 2 PO 3) 2 Cl 2 ] on C38 steel in 1M-HCl has been studied using the weight loss method, electrochemical impedance spectroscopy (EIS) and potentiodynamic dynamic polarization techniques. As the concentration of the studied inhibitor increases, The corrosion rate decreases with increasing inhibitor concentration, enhancing inhibition efficiency. A proposed mechanism suggests that adsorption occurs via electrostatic interactions and coordination bonding, forming a protective barrier that inhibits corrosion. [ABSTRACT FROM AUTHOR]
ISSN:13877003
DOI:10.1016/j.inoche.2025.114329