Abstract
Solvatochromic dyes that exhibit a negative or a positive behaviour may be distinguished and their solvatochromism predicted with the aid of DFT-based indices, such as their electrophilicity ω, hardness η and by the Fukui electrophilic functions fG+ of the donor and acceptor moieties of the molecule, calculated in the gas-phase and in solvents treated as polarised continua. The protocol was successfully applied to 10 examples of phenolate betaines from the literature, five of them exhibiting a negative and five a positive solvatochromism.
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