These solvatochromic parameters developed in this current study can be extended to evaluate the predictive behaviours of different spectra dyes. 1) along with the new solvatochromic parameters developed, the dynamic changes in solute–solvent interactions in the ground and excited states were evaluated. Therefore, using the absorption and emission values of a class of triazine substituted dyes, 1– 7 ( Fig. Hence, the objective of this study was to evaluate the influence of substituent effect and solvent inclusion in solvated triazine dyes. Because the conformation at the excited state is short-lived due to single (unpaired) electron in the orbitals, the excited states may exhibit more drastic changes than in the ground state. The excited state is the highest occupied molecular orbital (HOMO) energy representation of a molecule. It is also the most stable configuration as electrons are diamagnetically positioned within the orbitals. The ground state is the lowest unoccupied molecular orbital (LUMO) of a molecule or an atom. Solvation dynamics of organic dye molecules have also been described macroscopically using spectral properties of the dyes in the ground and excited states.
These examples have been reported for the dipole–dipole interactions of dye behaviour in different solvents. To date, polarity changes in dye–solvent interactions have been predominantly explained using microscopic changes that occur during solvation. For instance, the solvatochromic effect has been used to explain the charge-induced transfer between proxy molecules during intra-molecular transfer, predict the direction of spectra shifts, or track protein molecules in biological systems using fluorescent probes. Molecules express these spectral changes when dissolved in a variety of solvents, and these have been previously investigated using theoretical frameworks and experimental data. These changes have been studied by several investigators to have a profound effect on the spectral shapes of organic dyes, and are not limited to the solution phase alone but have been extended to the gaseous state depending on the solvent type. Solvatochromic effects are the changes that chemical species undergo during interactions with their local environments (solvents). Moreover, the solvatochromic parameters can be extended to evaluate the predictive behaviours of different spectra dyes. 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. 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. 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. These parameters were used to describe the solvation trends of the dye–solvent interactions based on their polarity changes.
Solvatochromic behaviours of triazine substituted dyes were evaluated using a novel approach derived from the red shift index (RsI) and associated solvation energy (ASE).
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