Theoretical studies on the electronic structures and optical
properties of the thiophene oligomer containing
2-(trifluoromethyl) thieno [3, 4-b] thiophene moiety and the
CF3 end-caps
Wei Weia · Fu-Quan Baia · Bao-Hui Xiaa,b,* · Hong-Xing Zhanga,*
a
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical
Chemistry, Jilin University, Changchun 130023, P.R.China.
b
College of Chemistry, Jilin University, Changchun 130023, P.R.China.
*Correspondence to: Hong-Xing Zhang, Key Laboratory of Theoretical and Computational
Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R.China. Tel:
+86-431-88498962 E-mail: zhanghx@mail.jlu.edu.cn
Bao-Hui Xia, College of Chemistry, Jilin University, Changchun 130023, P.R.China. Key
Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin
University, Changchun 130023, P.R.China.
E-mail: bhxia@jlu.edu.cn
1
Table
S1
The
calculated
dipole-allowed
absorption
for
P1
under
the
TD-PBE1PBE/6-31G (d) level
Transition
Config (CI coeff.)
E/nm(eV)
Oscillator
Singlet → singlet
1
X1A→A1A
94a→95a(0.70509)
411(3.01)
0.5724
2
X1A→B1A
92a→95a(0.13168)
313(3.97)
0.0865
290(4.27)
0.0087
282(4.40)
0.0632
277(4.48)
0.0316
276(4.50)
0.0150
93a→95a(0.22568)
94a→96a(0.64615)
3
X1A→C1A
93a→95a(0.32285)
94a→97a(0.54292)
4
X1A→D1A
93a→95a(0.50054)
94a→98a(-0.35181)
5
X1A→E1A
91a→95a(0.48785)
92a→95a(-0.32425)
6
X1A→F1A
91a→95a(0.35558)
94a→99a(0.47800)
2
Table
S2
The
calculated
dipole-allowed
absorption
for
P2
under
the
TD-PBE1PBE/6-31G (d) level
Transition
Config (CI coeff.)
E/nm(eV)
Oscillator
Singlet → singlet
1
X1A→A1A
136a→137a(0.63189)
500(2.48)
1.3287
2
X1A→B1A
135a→137a(0.50562)
384(3.23)
0.0718
357(3.48)
0.0670
136a→138a(0.48760)
3
X1A→C1A
135a→137a(0.42466)
136a→138a(0.43490
4
X1A→D1A
134a→137a(0.27871)
336(3.69)
0.0469
5
X1A→E1A
134a→137a(0.59453)
315(3.94)
0.0778
6
X1A→F1A
136a→140a(0.40971)
306(4.05)
0.0029
136a→141a(0.53683)
3
Table S3 The calculated dipole-allowed absorption for P3 under the TDPBE1PBE/6-31G (d) level
Transition
Config (CI coeff.)
E/nm(eV)
Oscillator
Singlet → singlet
1
X1A→A1A
178a→179a(0.63969)
550(2.25)
2.0641
2
X1A→B1A
177a→179a(0.58390)
436(2.84)
0.0619
178a→180a(0.38597)
3
X1A→C1A
177a→179a(-0.32828)
407(3.05)
0.0841
380(3.27)
0.0603
178a→180a(0.53633)
4
X1A→D1A
176a→179a(0.40158)
178a→181a(0.56351)
5
X1A→E1A
176a→179a(0.53261)
357(3.48)
0.0453
340(3.64)
0.4515
178a→181a(-0.35123)
6
X1A→F1A
177a→180a(0.64212)
4
Table S4 The calculated dipole-allowed absorption for CF3P1 under the TDPBE1PBE/6-31G (d) level
Transition
Config (CI coeff.)
E/nm(eV)
Oscillator
Singlet → singlet
1
X1A→A1A
126a→127a(0.63173)
404(3.07)
0.5946
2
X1A→B1A
126a→128a(0.62395)
310(4.00)
0.0589
3
X1A→C1A
126a→129a(0.56375)
287(4.32)
0.0009
4
X1A→D1A
125a→127a(0.45543)
276(4.49)
0.1304
275(4.50)
0.0519
274(4.53)
0.0398
126a→130a(-0.30182)
5
X1A→E1A
123a→127a(-0.38622)
126a→130a(0.39692)
6
X1A→F1A
123a→127a(0.50600)
124a→127a(0.36436)
Table S5 The calculated dipole-allowed absorption for CF3P2 under the TDPBE1PBE/6-31G (d) level
Transition
Config (CI coeff.)
E/nm(eV)
Oscillator
Singlet → singlet
1
X1A→A1A
168a→169a(0.63283)
492(2.52)
1.3666
2
X1A→B1A
167a→169a(-0.37620)
378(3.28)
0.0656
168a→170a(0.58756)
3
X1A→C1A
167a→169a(0.53420)
349(3.55)
0.0397
168a→170a(0.29325)
4
X1A→D1A
168a→171a(0.60809)
335(3.70)
0.0313
5
X1A→E1A
166a→169a(0.61003)
311(3.99)
0.1050
6
X1A→F1A
168a→173a(0.58876)
302(4.10)
0.0011
5
Table S6 The calculated dipole-allowed absorption for CF3P3 under the TDPBE1PBE/6-31G (d) level
Transition
Config (CI coeff.)
E/nm(eV)
Oscillator
Singlet → singlet
1
X1A→A1A
210a→211a(0.63929)
547(2.27)
2.1072
2
X1A→B1A
209a→211a(0.44859)
431(2.87)
0.0691
404(3.07)
0.0667
380(3.26)
0.0382
350(3.54)
0.0475
336(3.69)
0.4852
210a→212a(0.53838)
3
X1A→C1A
209a→211a(0.49486)
210a→212a(-0.38877)
4
X1A→D1A
208a→211a(0.28252)
210a→213a(0.62558)
5
X1A→E1A
208a→211a(0.60317)
210a→213a(0.16313)
6
X1A→F1A
209a→212a(0.63620)
6