Using new solvatochromic parameters to investigate dye–solvent interactions

Abstract

Solvatochromic behaviours of triazine substituted dyes were evaluated using a novel approach derived from the red shift index (RsI) and associated solvation energy (ASE). These parameters were used to describe the solvation trends of the dye–solvent interactions based on their polarity changes. The concept demonstrates the effect of substituent changes on the triazine scaffold and the induced solvent polarity changes as solvated dyes go through the HOMO–LUMO (highest occupied molecular orbital-lowest uncopied molecular orbital) phases. Primarily, these phases were characterised by evaluating the wavelength of the absorption and emission spectra in different solvents, which, in conjunction with the recently reported computational approaches, provides a well-adjusted model for predicting spectra polarity changes between the dye (solute) and the solvent. Based on the results from this study, predictive polarity changes on the triazine scaffold in different solvents can be empirically monitored both in ground and excited states. Moreover, the solvatochromic parameters can be extended to evaluate the predictive behaviours of different spectra dyes.