Supporting information
Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection
Ahmad Irfan[(], Abdullah G. Al-Sehemi
Chemistry Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia
Absorption spectra and excitation energies of TC4 (parent molecule) at LC-BLYP
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 3.3265 eV 372.71 nm f=1.7622 <S**2>=0.000
102 ->104 -0.30141
103 ->104 0.59064
103 ->107 -0.11737
Excited State 2: Singlet-A 4.5911 eV 270.05 nm f=0.2181 <S**2>=0.000
102 ->104 -0.23607
102 ->105 0.21748
103 ->105 0.55779
Excited State 3: Singlet-A 4.8140 eV 257.55 nm f=0.0030 <S**2>=0.000
98 ->104 0.21061
99 ->104 0.20705
102 ->104 -0.17249
102 ->108 -0.13028
103 ->106 0.41141
103 ->107 0.26233
103 ->108 0.14570
Excited State 4: Singlet-A 4.9043 eV 252.81 nm f=0.4407 <S**2>=0.000
97 ->104 0.17494
101 ->104 -0.23981
101 ->107 0.10322
102 ->104 -0.28835
102 ->105 -0.12222
103 ->104 -0.13569
103 ->105 -0.18181
103 ->106 -0.27465
103 ->107 0.33199
Excited State 5: Singlet-A 5.1119 eV 242.54 nm f=0.0058 <S**2>=0.000
98 ->104 0.20992
98 ->105 -0.13449
99 ->105 0.18611
100 ->105 -0.18761
101 ->109 -0.10764
102 ->106 -0.20664
102 ->109 0.13665
103 ->106 -0.17851
103 ->108 0.39024
103 ->109 0.11717
Excited State 6: Singlet-A 5.3532 eV 231.61 nm f=0.0085 <S**2>=0.000
97 ->106 0.10414
97 ->109 0.11230
98 ->104 -0.10170
98 ->107 0.11188
99 ->105 0.16024
100 ->107 -0.19615
100 ->110 0.17023
101 ->106 0.22201
101 ->108 -0.11372
101 ->109 0.19959
102 ->109 0.11605
103 ->106 0.13869
103 ->109 0.40229
Excited State 7: Singlet-A 5.5068 eV 225.15 nm f=0.0002 <S**2>=0.000
95 ->104 0.52666
95 ->107 0.20813
95 ->110 0.15258
95 ->111 -0.33918
Excited State 8: Singlet-A 5.6733 eV 218.54 nm f=0.1898 <S**2>=0.000
97 ->104 -0.17537
99 ->104 -0.11899
101 ->104 0.12244
101 ->105 -0.17810
101 ->107 0.12730
102 ->104 0.16578
102 ->105 0.16027
103 ->104 0.20970
103 ->107 0.34152
103 ->108 0.16931
103 ->110 -0.24057
Excited State 9: Singlet-A 5.8443 eV 212.14 nm f=0.2381 <S**2>=0.000
98 ->104 0.30073
99 ->104 0.26342
99 ->105 -0.10078
101 ->104 0.11096
102 ->104 0.13936
102 ->105 -0.15937
103 ->104 0.14344
103 ->105 0.11725
103 ->106 -0.27115
103 ->107 0.13807
103 ->108 -0.21501
Excited State 10: Singlet-A 5.9712 eV 207.64 nm f=0.0192 <S**2>=0.000
98 ->104 0.14403
99 ->104 0.14111
100 ->105 0.10976
101 ->104 0.11515
101 ->105 -0.23542
102 ->104 -0.22509
102 ->105 0.23679
102 ->107 0.16780
103 ->104 -0.13836
103 ->105 -0.13851
103 ->106 -0.13925
103 ->107 -0.18804
103 ->110 -0.22517
Absorption spectra and excitation energies of TC4 (parent molecule) at BHandHLYP
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 2.8777 eV 430.84 nm f=1.5993 <S**2>=0.000
102 ->104 0.17244
103 ->104 0.66742
Excited State 2: Singlet-A 4.0769 eV 304.11 nm f=0.1604 <S**2>=0.000
101 ->104 -0.10454
102 ->104 -0.28563
102 ->105 -0.13288
103 ->105 0.58702
Excited State 3: Singlet-A 4.1705 eV 297.29 nm f=0.3268 <S**2>=0.000
101 ->104 0.18285
102 ->104 0.55318
103 ->104 -0.17529
103 ->105 0.25809
103 ->106 0.11616
103 ->107 0.11000
Note: The experimental absorption spectrum of TC4 is 425. The absorption spectrum at LC-BLYP is 373 nm which underestimated. The absorption spectrum at BHandHLYP is 431 nm which is in good agreement with the experimental evidence. Thus the absorption of new designed sensitizers has been investigated by using BHandHLYP functional.
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[(]* Corresponding author: Ahmad Irfan
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Tel.:0096672418632
Fax:0096672418426