MOLECULAR MODELING, REACTIVITY PARAMETERS, AND SPECTROCHEMIC STUDIES OF e-CAPROLACTAM AND o-PHENANTROLINE

Abstract

Background: Recently, research has been carried out to improve the efficiency of electronic devices in general. With the commercial search for consolidated materials and the growth in demand with monitoring of costs, research has sought to minimize these effects with the replacement or functionalization of other substances, which may be applied at lower costs without compromising operating yields already achieved. Objective: This work aimed to obtain molecular modeling and reactivity parameters of ?-caprolactam and o-phenanthroline to evaluate the interaction capacity in the formation of molecular systems. Conductance measurements were taken to observe the electrolytic behavior. Infrared and UV-visible spectra were recorded to characterize vibrational transitions and evaluate spectrochemical properties. Methods: The WebLab? program was used to obtain structural data and calculate reactivity parameters. Conductance was obtained in QUIMIS Q-405 equipment. IR spectra were recorded on PERKIN ELMER FRONTIER equipment. UV-vis spectra were recorded in a SHIMADZU equipment 200 – 1000 nm range to record the main transitions. Results and Discussions: Electron donor atoms are centered mainly on oxygen and nitrogen, respectively, which are sterically more favorable. The behavior was non-electrolyte. Groups with vibrational transitions sensitive to chemical interactions are comprised of C=N, C-N, and C=O bonds. The ? parameter indicates transitions in the 190 – 300 nm region and the near-infrared, and the oscillator strength is typical of molecules used as dyes and sensitizers in optical light-emitting systems or light-to-electricity converters. Conclusions: We observed that these ligands have a donor capacity for the formation of complex systems that meet the need for electron transfer in optical pumping devices for the intensification of transitions or radiation converters, which can also be applied in radiation-to-electricity converter systems.