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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