A Quantum Chemical Investigation on Structural, Spectroscopic and Nonlinear Optical properties of an Organic Molecule Serotonin

Serotonin, a neurotransmitter known for promoting feelings of happiness and optimism, was the subject of theoretical studies conducted using Gaussian software. In these experiments, the 6-311++G/B3LYP basis set was employed. The finite-field-based B3LYP/6-311++G (d,p) approach was used to compute the first-order hyper polarizability and associated properties of this chemical system. Additionally, a Natural Bond Orbital (NBO) analysis was conducted to assess the molecule's stability, taking into account hyper conjugative interactions and charge delocalization. Additionally, HOMO-LUMO energy levels were computed to assess whether a chemical exhibits electrophilic or nucleophilic characteristic. TD-DFT simulations were conducted to examine the electrical and optical characteristics of the material, including absorption wavelengths and excitation energy. Subsequently, the chemical compound's electrophilic or nucleophilic nature was determined by calculating the molecular electrostatic potential (MEP).