Synthesis, Theoretical Gaussian Quantum Chemical Calculations, and Spectroscopic Elucidation of <i>N</i> ‐(4‐bromophenyl)‐10 <i>H</i> ‐phenothiazine‐10‐carboxamide

Abstract Phenothiazine derivative N ‐(4‐bromophenyl)‐10 H ‐phenothiazine‐10‐carboxamide (BPC), a novel compound is selected for the present study based on the reported effectiveness of phenothiazine towards neurodegenerative diseases. Synthesis and characterization of BPC are carried out in the present work. To comprehend the electronic and structural aspects of BPC, quantum chemical studies are performed. Computational aspects using the density functional theory method using B3LYP/6–31 G ++(d,p) as a basis set are studied for the geometry optimization of the molecule. To analyze the reactivity, stability, and intramolecular interactions of the compound frontier orbital molecular analysis, molecular electrostatic potential distribution, and Fukui function are implemented. Calculations have been made to determine the electrophilic and nucleophilic descriptors of the title compounds by Fukui function evaluations on atomic charges. To visualize and quantify the localization of electrons and molecular orbitals in the molecule, electron localization function, localized orbital locator analysis and orbital localization analysis are carried out for a better understanding of chemical bonding. Basin Analysis is used for analysis of the nature of chemical bonds and interactions. To understand bond strengths, hyperconjugation, and reactivity natural bond orbital analysis is performed.