Figure 3 | Scientific Reports

Figure 3

From: Spectroscopic characterization and assessment of microbiological potential of 1,3,4-thiadiazole derivative showing ESIPT dual fluorescence enhanced by aggregation effects

Figure 3

Optimized lowest-energy S0 ground-state (top, based on B3LYP+D3/6–311++G(d,p)/PCM(DMSO)) and the corresponding S1 excited-state (bottom, based on B3LYP/aug-cc-pVDZ/PCM(DMSO)) structures of enolic (cis and trans) and keto forms of NTBD. Values listed are the corresponding: interatomic distances dOH (in red) and dNH (in blue), in Å; relative energies ΔE computed with respect to the cis-enol structure, in kcal/mol, in parentheses ΔE values obtained with DSDPBEP86/6–311++G(d,p)/PCM(DMSO) at B3LYP + D3/6–311++G(d,p)/PCM(DMSO)-optimized structures are listed; fluorescence energies λem, in nm, and oscillator strengths f. See also Tables S3 and S5.

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