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Table 9 B3LYP/6-311++G(d,p) wavelength, excitation energies, and the oscillator strengths for CPT

From: Vibrational spectroscopic, NMR parameters and electronic properties of three 3-phenylthiophene derivatives via density functional theory

State

CPT

 

λ (nm)

eV

f

% contribution

S1

287.11

4.318

0.4520

H-0 → L + 0(94%)

S2

268.77

4.613

0.0590

H-2 → L + 0(10%), H-1 → L + 0(55%), H-0 → L + 1(33%)

S3

265.04

4.678

0.0735

H-2 → L + 0(20%), H-1 → L + 0(38%), H-0 → L + 1(34%)

H-0 → L + 2(6%)

S4

237.49

5.220

0.0137

H-3 → L + 0(5%), H-3 → L + 1(2%), H-2 → L + 0(21%)

H-1 → L + 0(3%), H-1 → L + 1(3%), H-1 → L + 2(2%)

H-0 → L + 1(20%), H-0 → L + 2(40%)

S5

232.34

5.34

0.0512

H-3 → L + 0(6%), H-3 → L + 1(4%), H-2 → L + 0(13%)

    

H-1 → L + 1(40%), H-0 → L + 1(5%), H-0 → L + 2(29%)