Spectroscopic properties of Vitamin C: A theoretical work

Abstract

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.

Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin

“…GaussView5.0, a molecular imaging tool, was used to map the three-dimensional form of the molecular compounds in the gas phase and the base case [17,18]. The GaussView 5.0 packet program was used to establish the starting geometries of the molecules, and the Gaussian09W software was used to perform the calculations [19,20]. Because the electron density is taken into consideration in the DFT approach, it can produce the needed data for a more accurate measurement of the electronic characteristics of compound structures [21,22].…”

The Role of the Various Solvent Polarities on Piperine Reactivity and Stability

“…The energy difference between HOMO and LUMO defines the molecular electrical transport properties. The energy gap of HOMO-LUMO can be used to determine molecules' global chemical reactivity descriptors such as hardness, chemical potential, softness, electronegativity and electrophilicity index [21,[34][35][36][37][38]. Table 4 and Figure 6, demonstrate the energy band gap of HOMO-LUMO for PPN.…”

“…Gökalp, 2016 reported the thermodynamical properties of PPN by using DFT and HF at the level of B3LYP/6-31+g(d,p) [6,7] Zazeri et al, 2019 investigated experimental and computational modeling of rat serum albumin and its interaction with PPN [8] Besides, Choudhary et al, 2020 reported of molecular docking of PPN [9] Alves et al, 2020 explained the experimental and theoretical spectra of PPN [10] The polarity of the solvent and the mode of solute to solvent interaction can effect on geometry, dipole moment, polarizability, hyper-polarizability, and other molecular properties (s) [11][12][13] via variable interactions with molecular orbitals of the highest occupied (HOMO) and lowest unoccupied (LUMO) [11,13,14] and, thus, could affect the molecule's reactivity and stability. DFT calculations would be used to provide information on molecular characteristics and interactions, which essentially contributes to understanding properties of molecular [15][16][17][18][19][20][21][22] As part of our continuing study [23][24][25][26] but for PPN molecule, the current research was conducted to study the medium impact of PPN on solvation free energy, dipole moment, polarizability, first-order hyperpolarizability and chemical reactivity, which could be beneficial in more understanding the stability of PPN in various solvent systems.…”

Structure reactivity analysis for Phenylalanine and Tyrosine

“…Besides, the analysis and anticipation of a molecule's reactive behavior can be effectively carried out using the EMP. The space surrounding the nuclei and electrons in a molecule is considered as the generate charge distributions [33,34]. Various colors denote different electrostatic potential values, where red indicates the most negative value and blue represents the most positive value.…”