“…From these tablewe obtained HOMO orbital has a large number of electrons with energy -6.2056 eV is donating electrons to LUMO orbital having fewer electrons with energy -1.2901 eV and the energy gap is 4.9155 eV. This bandgap confirms 24CPA has very stable, charge transfer takes place within the molecule, and has bioactive nature [ 33 , 34 ]. Figure 5 HOMO-LUMO diagram of 24CPA for the energy gap.…”
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6–311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values. The calculated HOMO-LUMO energies were found to be-6.2056 eV and -1.2901 eV which indicates the charge transfer within the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The thermodynamic properties of the title compound were studied for different temperatures. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated.
“…From these tablewe obtained HOMO orbital has a large number of electrons with energy -6.2056 eV is donating electrons to LUMO orbital having fewer electrons with energy -1.2901 eV and the energy gap is 4.9155 eV. This bandgap confirms 24CPA has very stable, charge transfer takes place within the molecule, and has bioactive nature [ 33 , 34 ]. Figure 5 HOMO-LUMO diagram of 24CPA for the energy gap.…”
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6–311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values. The calculated HOMO-LUMO energies were found to be-6.2056 eV and -1.2901 eV which indicates the charge transfer within the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The thermodynamic properties of the title compound were studied for different temperatures. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated.
“…A larger surface area improves the prohibition potency since the contact area on the N80 surface becomes larger for the hydrazides. 95 As shown in Table 9 , H 2 MEH showed a larger molecular surface area (553.87 Å 2 ), thus, it provided a better prohibition potency than H 2 HEH.…”
Two novel dicarbohydrazide derivatives (H2HEH) and (H2MEH) were synthesized and tested as corrosion inhibitors for N80 steel in 3.5% NaCl solution via electrochemical and theoretical approaches.
“… 78 As mentioned in Table 9 , compound II demonstrates a greater area (396.36 Å 2 ); for this purpose, they have greater inhibition proficiency than compound I. MEP mapping is a powerful 3D vision tool for distinguishing the net electrostatic effect established over a molecule from total charge dispersal. 79 The red colors in Fig. 10 signify the highest electron density, with MEP being the biggest negative (nucleophilic reaction).…”
The inhibiting impact of two 5-arylidene barbituric acid derivatives on the corrosion of carbon steel has been examined via the weight loss method, potentiodynamic polarization, electrochemical impedance spectroscopy, and electrochemical frequency modulation tests.
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