In this study, for the first time in the literature, a 2-(3-methoxyphenylamino)-2-oxoethyl acrylate (3MPAEA) molecule was synthesized in two steps, and a 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) was obtained in the first step. Experimental results were obtained using FTIR, ¹H, and ¹³C NMR spectroscopy methods for m-acetamide and 3MPAEA compounds created in the laboratory environment and compared with theoretical results. Band gap (BG) energy, chemical hardness, electronegativity, chemical potential, and electrophilicity index were calculated. With vibration spectroscopic analysis, atom-molecule vibrations of the theoretical and experimental peaks of the spectrum were observed. The locations of C and H atoms were determined by nuclear magnetic resonance spectroscopy. The green, blue, and red regions of the potential energy map (MEP) map were examined. Some observed that the energy thermal, heat capacity, and entropy graphs increased in direct proportion to increasing the temperature in Kelvin, which is known as thermochemistry. The changes in the rotation, translation, and vibration of the molecule as its temperature increased were examined. When the thermochemistry surface map was examined, some observed that the temperature was high in the middle binding site of the molecules. Covalent interactions were graphed using the non-covalent interactions (NCIs) calculation method. In silico toxicity studies were carried out for m-acetamide and 3MPAEA molecules: fathead minnow LC50 (96 h), Daphnia magna LC50 (48 h), Tetrahymena pyriformis IGC50 (48 h), oral rat LD50, water solubility, bioconcentration factor, developmental toxicity, mutation, normal boiling point, flash point, melting point, density, thermal conductivity, viscosity, vapor pressure, etc. parameters were investigated.

In this paper, quantum computational chemistry methods were employed to calculate the molecular properties of acyrilic acid. The molecule was optimized at STO-3G basis set using Density Functional Theory (DFT/B3LYP). The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals were obtained using DFT. The energy gap of HOMO–LUMO orbitals has been found to be 5.545 eV. Molecular Electrostatic Potential (MEP) surface analyses were also investigated. In addition, the basic crystal structure properties of acrylic acid were shown via the Crystallographic Information File (CIF). A discussion of the fundamental theory was reported behind the characterization methods.

In this paper, quantum computational chemistry methods were employed to calculate the molecular characteristics of acrylic acid. Density Functional Theory (DFT) was used to optimize the molecule at the STO-3G basis set to calculate the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the frontier orbitals of acrylic acid. The energy gap between HOMO-LUMO orbitals was calculated to be 5.545 eV. This demonstrated that the energy gap reflects the chemical activity of the molecule. The compound was characterized by UV-Visible, Nuclear Magnetic Resonance (NMR), and Fourier Transform Infrared (FT-IR) spectroscopy methods.

The research focused on investigating and optimizing the interaction of the hormone Norepinephrine (Noradrenaline), which acts as a neurotransmitter, with Mg+2 atoms at the molecular level. To do this, we used GaussView 6.0.16 to generate the molecular structure. Then, it employed Gaussian 09: AS64L-G09RevD.01 program to optimize the molecular structures of Norepinephrine using the DFT method and SDD basis set, and the Mg atom doped molecule using the DFT method and LanL2MB basis set. Various quantum mechanical calculations were conducted on the molecule, including Fourier Transform Infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance Spectroscopy (NMR), HOMO-LUMO structure with the energy level diagram, UV-visible absorption, and density of states (DOS). These calculations provide important insights into the behavior and properties of the Norepinephrine-Mg+2 complex at the molecular level.

Norepinephrine plays an important role in many processes such as stress response, attention, alertness, blood pressure regulation, neurotransmission and emotional states. In this study, the molecule was optimized in order to get knowledge about the formation of the Ca+2 doped norepinephrine complex and the functions of norepinephrine in neurotransmission or other cellular processes by interacting with calcium. Quantum mechanical calculations such as FT-IR, Nuclear Magnetic Resonance (NMR), HO-MO-LUMO structure with the energy level diagram, UV-visible absorption, The density of states (DOS) of the optimized molecule were performed. The physical and chemical structure characteristics of the norepinephrine molecule and the change of its structural properties by molecular bonding with Ca+2 were investigated.