“…9‐(Diphenylamino)acridine (DPAA), see Figure 1a, the dye considered in this paper, and its substituted analogue, 2,7‐dimethyl‐9‐(ditolylamino)acridine (DTAA), bearing four additional methyl substituents, were synthesized at the Photochemistry Center of the Russian Academy of Sciences and studied as fluorescent indicator dyes for optical chemical sensors 5. Their electronic absorption and emission spectra in the gas phase were studied by semiempirical (ZINDO‐S)6 and DFT (B3LYP, PBE0)7, 8 quantum‐chemical calculations; solvatochromic Stockes shifts in the electronic absorption/emission spectra of DPAA and DTAA in benzene and acetonitrile solutions were studied using the TDDFT (B3LYP) formalism combined with the RHF/6‐31G( d,p )/PCM and CIS/6‐31G( d,p )/PCM calculations for treating solvent effects 9…”