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. 2024 Oct 17;14:24375. doi: 10.1038/s41598-024-75239-x

Table 2.

Absorption spectra of the studied molecules calculated with the CC2/aug-cc-pVDZ method at the geometry optimized at the MP2/cc-pVDZ theory level.

S0 form ΔEVE[eV] λabs[nm] f µe[D]
Molecule 1, H-bonded isomer
graphic file with name 41598_2024_75239_Figa_HTML.gif S0 0.00a µg = 6.5
S0→S1(π,π*) 2.76 450 0.2071 10.1
S0→S2(n,π*) 3.38 367 0.0010 1.6
S0→S3(n,π*) 3.45 360 0.0013 3.1
S0→S4(π,π*) 3.77 329 0.0146 21.9
S0→S5(π,π*) 4.00 310 0.0432 1.7
S0→S6(π,π*) 4.06 306 0.0269 21.6
Molecule 1, non-H-bonded isomer
graphic file with name 41598_2024_75239_Figb_HTML.gif S0 0.026a µg = 7.0
S0→S1(π,π*) 2.89 429 0.2308 9.3
S0→S2(n,π*) 3.37 368 0.0007 3.4
S0→S3(n,π*) 3.53 352 0.0012 3.7
S0→S4(π,π*) 3.94 315 0.0104 19.3
S0→S5(π,π*) 4.05 306 0.0380 1.6
S0→S6(n,π*) 4.16 298 0.0004 3.9
Molecule 2
graphic file with name 41598_2024_75239_Figc_HTML.gif S0 0.0a µg = 7.2
S0→S1(π,π*) 2.77 448 0.2305 10.5
S0→S2(n,π*) 3.30 376 0.0003 3.2
S0→S3(n,π*) 3.46 359 0.0006 3.8
S0→S4(π,π*) 3.75 331 0.0151 22.1
S0→S5(π,π*) 3.94 315 0.0583 1.8
S0→S6(π,π*) 4.06 306 0.0371 20.2
Molecule 3
graphic file with name 41598_2024_75239_Figd_HTML.gif S0 0.0a µg = 8.3
S0→S1(π,π*) 2.83 439 0.2298 9.6
S0→S2(n,π*) 3.30 376 0.0003 2.3
S0→S3(n,π*) 3.46 359 0.0006 4.7
S0→S4(π,π*) 3.93 316 0.0390 2.7
S0→S5(π,π*) 4.05 306 0.0855 13.3
S0→S6(n,π*) 4.08 304 0.0001 3.9
Molecule 4
graphic file with name 41598_2024_75239_Fige_HTML.gif S0 0.0 µg = 7.9
S0→S1(π,π*) 3.01 412 0.2138 7.9
S0→S2(n,π*) 3.39 366 0.0004 1.5
S0→S3(n,π*) 3.51 354 0.0005 4.4
S0→S4(π,π*) 4.02 309 0.0955 2.9
S0→S5(n,π*) 4.19 296 0.0000 4.7
S0→S6(π,π*) 4.22 294 0.0723 11.4