Vitamin C is an important human micronutrient. It has many vital biological functions in human health. In this research paper, the molecule of vitamin C was optimized and energy band gaps were determined using DFT and HF methods. In computational quantum theory, Density Functional Theory (DFT) and Hartree-Fock (HF) currently play a significant role in physical chemistry spatially. We chose a 6-311+G basis set on the DFT and HF methods to assess our vitamin C molecule. The FT-IR spectra of vitamin C are reported in the current research. The observed vibrational frequencies are assigned and the computational calculations are performed and the corresponding results are displayed. The structure analysis of the present molecule was investigated by NMR (13C NMR & 1H NMR) and UV-Vis spectra. To assess molecular behavior, Mulliken charge distribution, molecular electrostatic potentials (MEP) and Molecular reactivity description were informed to define the activity of the molecule. All calculations were performed using Gaussian 09 packages.

In this work, hydrogels were synthesized by UV photo-polymerization of hydrophilic dextran functionalized with acrylate groups (Dex-A) and hydrophobic acrylate epoxidized soybean oil (AESO). The acrylation of dextran was accomplished by reacting dextran (M w 70,000 g mol 21 ) with acryloyl chloride and pyridine. The Dex-A was characterized by Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (NMR). Five rigid hydrogels were prepared using the weight ratios of Dex-A and AESO as 10/90, 20/80, 30/70, 40/60, and 50/50. The hydrogels were characterized by FTIR, thermal gravimetric analyses (TGA) and scanning electronic microscopy (SEM). The experimental results demonstrated that the swelling and release profiles of the Dex-A/ AESO hydrogels can be tailored by varying the ratio of Dex-A and AESO thus varying the balance of hydrophilicity and hydrophobicity of the network structures and the crosslinking density.

In this study synthesized and characterization of (1E,1'E)-2,2'-thiobis (1-(3-mesityl-3methylcyclobutyl)ethan-1-one) dioxime for both experimental and computational was reported. The solid-state FT-IR spectrum was observed in the range of 4000-400 cm -1 and CDCl3 solvents were used for 1 H and 13 C NMR analysis. The molecular geometry was calculated using the Density Functional Theory (DFT/B3LYP) method in the ground state with the 6-31G(d, p) basis sets. Vibrational assignments and chemical shifts have been measured theoretically and compared to experimental data. B3LYP/6-31G(d,p) applied on our title compound to found different parameters such as the energy of the highest occupied molecular orbital (E HOMO ), the energy of the lowest unoccupied molecular orbital (E LUMO ), energy gap ( ΔE = E LUMO -E HOMO ) and the dipole moment (μ) related to the corrosion efficacy of organic compounds whose molecular geometry and electronic properties are especially studied were calculated. Properties such as hardness (ɳ), softness (σ), electronegativity (χ) values were computed using these measurement results to inhibitor activity. The fraction of transferred electrons (ΔN) was also calculated, which determined the interaction between the iron surface and the organic compounds. Corrosion inhibitor behavior can therefore be predicted without an experimental study. The findings of the calculations show good relation between organic-based corrosion inhibitors and quantum chemical parameters process.

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