Could carotenoids advance the sensing properties of KL1421 luminophore? Theoretical study

Abstract

This computational chemistry research was performed using Becke’s three-parameter hybrid functional approach with the non-local correlation provided by Lee, Yang and Parr, and the cc-pVTZ basis set. The geometry, its change, and the charge redistribution in KL1421 when the molecule interacts with carotenoids and/or sensed molecules such as NH3 and acetic acid were studied. The orbital diagrams were used to illustrate the excitations and their variations resulting from the formation of the above complexes. The increase in molar absorptivity is observed in compounds with carotenoids, leading to a higher absorbance of KL1421. The latter allows us to conclude that a large amount of energy could be emitted, or the emission becomes longer. Additionally, the analysis of the oscillator strengths reveals that the strong interaction among species in KL1421 could facilitate radiation emission. We concluded that carotenoids could improve the sensing properties of the KL1421 luminophore.