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Table 5 Wavelength, excitation energy and oscillator strength of compound

From: Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate

Parameters λExp (nm) λDFT (nm) EDFT (eV) f MO contribution
6-311G(d,p)   436.53 2.8402 0.2548 H → L (70%)
260,350a 340.35 3.6428 0.3228 H → L + 2 (66%)
256, 338b     H-3 → L (19%)
268, 360c 331.35 3.7417 0.0296 H-8 → L (22%)
H-3 → L + 1 (44%)
ccPVTZ   437.92 2.8312 0.2341 H → L (70%)
  260,350a 342.88 3.6160 0.3467 H → L + 2 (68%)
  256, 338b     H-3 → L (14%)
  268, 360c 328.85 3.7703 0.0188 H-8 → L (26%)
H-3 → L + 1 (47%)
      H-3 → L + 2 (12%)
H-1 → L (10%)
H → L + 2 (14%)
  1. λExp, experimental wavelength; λDFT, calculated wavelength; E, Excitation energy (ev); MO, molecular orbitals; a, THF, b, DMF, c, DMSO