Stability and Thermodynamic Analysis of the Luminol Molecule and its Derivatives Using Computational Simulations

Application of luminol that helps analyze blood evidence at crime scenes and develop biosensors is important in Forensic, medicine, and plant sciences research. The theoretical and computational analysis of the luminol molecule and its derivatives were presented in this research to identify the electronic density as functional. Optimized energies(kcal/mol) of luminol’s derivatives, analyzed through computational calculations, revealed molecule's stability based on the electronic density functional analysis. Each of the molecule's stability of different derivatives of luminal tautomers, compared with the original luminol has been recorded as numerical data. This numerical data translated to stability order, and an analysis on the stability order confirmed the use of electronic density analysis as functional. The study further presented a few influential factors of luminol’s tautomers' relative stability. Also light reaction times were checked when luminescing solution reacts with other solutions. The main factors were found to be the aromaticity and electronic delocalization. Such factor is determined by the quantity of molecular orbitals of p character. Another factor consists of the molecule’s hydrogen bonding. The final, most important, factor was the charge distribution.