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Optimized geometry structure, HOMO, LUMO, surface contour, total density, and ESP for moupinamide from TCF in NaCl medium. The molecular structure and electronic properties were modeled using BIOVIA Materials Studio 2020 and GaussView 6.0.16 with the Dmol 3 module under GGA-PBE functional and DNP basis set. The HOMO and LUMO orbitals were localized mainly on the aromatic and amide functional groups, indicating high reactivity and interaction potential with carbon steel surfaces.

Journal: Scientific Reports

Article Title: Electrochemical and computational investigation of Tinospora cordifolia fractions as a novel corrosion inhibitor for carbon steel in seawater medium

doi: 10.1038/s41598-025-18572-z

Figure Lengend Snippet: Optimized geometry structure, HOMO, LUMO, surface contour, total density, and ESP for moupinamide from TCF in NaCl medium. The molecular structure and electronic properties were modeled using BIOVIA Materials Studio 2020 and GaussView 6.0.16 with the Dmol 3 module under GGA-PBE functional and DNP basis set. The HOMO and LUMO orbitals were localized mainly on the aromatic and amide functional groups, indicating high reactivity and interaction potential with carbon steel surfaces.

Article Snippet: The molecular structure and electronic properties were modeled using BIOVIA Materials Studio 2020 and GaussView 6.0.16 with the Dmol 3 module under GGA-PBE functional and DNP basis set.

Techniques: Functional Assay