Chem. J. Chinese Universities ›› 2014, Vol. 35 ›› Issue (5): 1000.doi: 10.7503/cjcu20140060
• Physical Chemistry • Previous Articles Next Articles
XIA Xiquan, ZHANG Hui, ZHANG Guiling*()
Received:
2014-01-20
Online:
2014-05-10
Published:
2014-04-29
Contact:
ZHANG Guiling
E-mail:1621717290@qq.com
Supported by:
CLC Number:
TrendMD:
XIA Xiquan, ZHANG Hui, ZHANG Guiling. Theoretical Studies on the Structures and Spectroscopic Properties of N-Heterocyclic Carbene-pyridine-based Ruthenium Sensitizers†[J]. Chem. J. Chinese Universities, 2014, 35(5): 1000.
Parameter | 1 | 2 | 3 | 4 | N749 | Expt.[ |
---|---|---|---|---|---|---|
Ru—N1/nm | 0.2098 | 0.2106 | 0.2099 | 0.2101 | 0.2062 | 0.2090 |
Ru—N2/nm | 0.2022 | 0.2024 | 0.2018 | 0.2026 | 0.1937 | 0.1936 |
Ru—N3/nm | 0.2097 | 0.2095 | 0.2098 | 0.2100 | 0.2062 | |
Ru—N4/nm | 0.2066 | 0.2040 | 0.2030 | 0.2040 | 0.2040 | 0.2032 |
Ru—N5/nm | 0.2108 | 0.2102 | 0.2117 | 0.2101 | 0.2040 | |
Ru—C1(N6)/nm | 0.2006 | 0.2029 | 0.2006 | 0.2019 | 0.2073 | 0.2052 |
N1—C2/nm | 0.1361 | 0.1360 | 0.1360 | 0.1359 | 0.1358 | |
N1—C3/nm | 0.1387 | 0.1387 | 0.1387 | 0.1386 | 0.1389 | |
N2—C4/nm | 0.1367 | 0.1365 | 0.1367 | 0.1364 | 0.1379 | |
N5—C5/nm | 0.1363 | 0.1363 | 0.1364 | 0.1364 | ||
N5—C6/nm | 0.1375 | 0.1371 | 0.1372 | 0.1369 | ||
N1—Ru—N2/(°) | 78.8 | 78.7 | 78.9 | 78.8 | 80.5 | 81.1 |
N3—Ru—N2/(°) | 78.8 | 78.8 | 78.8 | 78.7 | 80.5 | |
N1—Ru—N3/(°) | 157.5 | 157.6 | 157.6 | 157.4 | 161.1 | 161.6 |
N5—Ru—C1/(°) | 77.6 | 77.9 | 77.2 | 77.6 |
Table 1 Partial optimized geometry structural parameters of complexes 1—4 and N749 in the ground states using the DFT methods and the experimental data of N749
Parameter | 1 | 2 | 3 | 4 | N749 | Expt.[ |
---|---|---|---|---|---|---|
Ru—N1/nm | 0.2098 | 0.2106 | 0.2099 | 0.2101 | 0.2062 | 0.2090 |
Ru—N2/nm | 0.2022 | 0.2024 | 0.2018 | 0.2026 | 0.1937 | 0.1936 |
Ru—N3/nm | 0.2097 | 0.2095 | 0.2098 | 0.2100 | 0.2062 | |
Ru—N4/nm | 0.2066 | 0.2040 | 0.2030 | 0.2040 | 0.2040 | 0.2032 |
Ru—N5/nm | 0.2108 | 0.2102 | 0.2117 | 0.2101 | 0.2040 | |
Ru—C1(N6)/nm | 0.2006 | 0.2029 | 0.2006 | 0.2019 | 0.2073 | 0.2052 |
N1—C2/nm | 0.1361 | 0.1360 | 0.1360 | 0.1359 | 0.1358 | |
N1—C3/nm | 0.1387 | 0.1387 | 0.1387 | 0.1386 | 0.1389 | |
N2—C4/nm | 0.1367 | 0.1365 | 0.1367 | 0.1364 | 0.1379 | |
N5—C5/nm | 0.1363 | 0.1363 | 0.1364 | 0.1364 | ||
N5—C6/nm | 0.1375 | 0.1371 | 0.1372 | 0.1369 | ||
N1—Ru—N2/(°) | 78.8 | 78.7 | 78.9 | 78.8 | 80.5 | 81.1 |
N3—Ru—N2/(°) | 78.8 | 78.8 | 78.8 | 78.7 | 80.5 | |
N1—Ru—N3/(°) | 157.5 | 157.6 | 157.6 | 157.4 | 161.1 | 161.6 |
N5—Ru—C1/(°) | 77.6 | 77.9 | 77.2 | 77.6 |
MO | Energy/eV | Compositions(%) | Assignment of orbital | |||
---|---|---|---|---|---|---|
Ru | tcterpy | NHC-py | NCS | |||
LUMO+7 | -1.35159 | 1 | 0 | 98 | 0 | π*(NHC-py) |
LUMO+4 | -2.12167 | 8 | 2 | 91 | 1 | π*(NHC-py) |
LUMO+3 | -2.57447 | 1 | 99 | 1 | 0 | π*(tcterpy) |
LUMO+2 | -2.80957 | 1 | 99 | 0 | 0 | π*(tcterpy) |
LUMO+1 | -3.08523 | 5 | 94 | 0 | 0 | π*(tcterpy) |
LUMO | -3.52687 | 7 | 92 | 0 | 1 | π*(tcterpy) |
HOMO | -5.83602 | 32 | 5 | 4 | 58 | d(Ru)-π*(NCS) |
HOMO-1 | -5.89943 | 24 | 6 | 1 | 68 | d(Ru)-π*(NCS) |
HOMO-2 | -6.55658 | 55 | 7 | 38 | 1 | d(Ru)-π*(NHC-py) |
HOMO-3 | -6.87142 | 36 | 13 | 9 | 41 | d(Ru)-π*(NCS) |
HOMO-4 | -7.09863 | 48 | 15 | 2 | 35 | d(Ru)-π*(NCS) |
HOMO-5 | -7.24748 | 3 | 3 | 95 | 1 | π(NHC-py) |
HOMO-6 | -7.69565 | 2 | 95 | 1 | 1 | π(tcterpy) |
HOMO-7 | -7.86817 | 18 | 4 | 76 | 1 | π(NHC-py) |
HOMO-8 | -8.17756 | 0 | 0 | 100 | 0 | π(NHC-py) |
HOMO-9 | -8.49675 | 2 | 96 | 0 | 1 | π(tcterpy) |
HOMO-10 | -8.59227 | 1 | 89 | 10 | 0 | p(COOH) |
Table 2 Partial molecular orbital compositions of complex 3 in CH3CN under the TD-DFT calculations
MO | Energy/eV | Compositions(%) | Assignment of orbital | |||
---|---|---|---|---|---|---|
Ru | tcterpy | NHC-py | NCS | |||
LUMO+7 | -1.35159 | 1 | 0 | 98 | 0 | π*(NHC-py) |
LUMO+4 | -2.12167 | 8 | 2 | 91 | 1 | π*(NHC-py) |
LUMO+3 | -2.57447 | 1 | 99 | 1 | 0 | π*(tcterpy) |
LUMO+2 | -2.80957 | 1 | 99 | 0 | 0 | π*(tcterpy) |
LUMO+1 | -3.08523 | 5 | 94 | 0 | 0 | π*(tcterpy) |
LUMO | -3.52687 | 7 | 92 | 0 | 1 | π*(tcterpy) |
HOMO | -5.83602 | 32 | 5 | 4 | 58 | d(Ru)-π*(NCS) |
HOMO-1 | -5.89943 | 24 | 6 | 1 | 68 | d(Ru)-π*(NCS) |
HOMO-2 | -6.55658 | 55 | 7 | 38 | 1 | d(Ru)-π*(NHC-py) |
HOMO-3 | -6.87142 | 36 | 13 | 9 | 41 | d(Ru)-π*(NCS) |
HOMO-4 | -7.09863 | 48 | 15 | 2 | 35 | d(Ru)-π*(NCS) |
HOMO-5 | -7.24748 | 3 | 3 | 95 | 1 | π(NHC-py) |
HOMO-6 | -7.69565 | 2 | 95 | 1 | 1 | π(tcterpy) |
HOMO-7 | -7.86817 | 18 | 4 | 76 | 1 | π(NHC-py) |
HOMO-8 | -8.17756 | 0 | 0 | 100 | 0 | π(NHC-py) |
HOMO-9 | -8.49675 | 2 | 96 | 0 | 1 | π(tcterpy) |
HOMO-10 | -8.59227 | 1 | 89 | 10 | 0 | p(COOH) |
Complex | State | Config(|CI| coef.) | λ/nm(E/eV) | Oscillator strength | Assignment | Expt. [ | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | A 1A | H→L(0.69) | 729(1.70) | 0.0329 | MLCT/LLCT | |||||
B 1A | H-1→L(0.61) | 610(2.03) | 0.0310 | MLCT/LLCT | ||||||
C 1A | H-2→L(0.69) | 585(2.12) | 0.0028 | MLCT/LLCT | ||||||
D 1A | H-1→L+1(0.65) | 521(2.38) | 0.0665 | MLCT/LLCT | ||||||
E 1A | H→L+2(0.68) | 477(2.60) | 0.1015 | MLCT/LLCT | ||||||
F 1A | H-3→L+1(0.63) | 370(3.35) | 0.1452 | MLCT/LLCT | ||||||
G 1A | H-6→L(0.54) | 336(3.69) | 0.4367 | π(tcterpy)→π*(tcterpy) | ||||||
H-3→L+2(0.39) | MLCT/LLCT | |||||||||
H 1A | H-4→L+4(0.45) | 266(4.66) | 0.3790 | π(NHC-py)→π*(NHC-py) | ||||||
H-2→L+7(0.28) | MLCT/LLCT | |||||||||
2 | A 1A | H→L(0.69) | 769(1.61) | 0.0309 | MLCT/LLCT | |||||
B 1A | H-1→L(0.66) | 660(1.88) | 0.0156 | MLCT/LLCT | ||||||
C 1A | H-2→L(0.69) | 594(2.09) | 0.0017 | MLCT/LLCT | ||||||
D 1A | H-1→L+1(0.69) | 546(2.27) | 0.0326 | MLCT/LLCT | ||||||
E 1A | H→L+2(0.69) | 495(2.50) | 0.0803 | MLCT/LLCT | ||||||
F 1A | H-3→L+1(0.59) | 380(3.26) | 0.1104 | MLCT/LLCT | ||||||
G 1A | H-8→L(0.52) | 339(3.66) | 0.2986 | π(tcterpy)→π*(tcterpy) | ||||||
H 1A | H-5→L+4(0.52) | 280(4.43) | 0.0955 | π(NHC-py)→π*(NHC-py) | ||||||
3 | A 1A | H→L(0.69) | 773(1.60) | 0.0259 | MLCT/LLCT | |||||
B 1A | H-1→L(0.68) | 683(1.82) | 0.0259 | MLCT/LLCT | ||||||
C 1A | H-1→L+1(0.70) | 565(2.20) | 0.0266 | MLCT/LLCT | ||||||
D 1A | H-2→L(0.69) | 557(2.23) | 0.0018 | MLCT/LLCT | ||||||
E 1A | H→L+2(0.69) | 480(2.58) | 0.0342 | MLCT/LLCT | ||||||
F 1A | H-3→L+1(0.61) | 378(3.28) | 0.1665 | MLCT/LLCT | ||||||
G 1A | H-6→L(0.59) | 340(3.65) | 0.4973 | π(tcterpy)→π*(tcterpy) | ||||||
H-3→L+2(0.31) | MLCT/LLCT | |||||||||
H 1A | H-5→L+4(0.52) | 277(4.48) | 0.3485 | π(NHC-py)→π*(NHC-py) | ||||||
H-2→L+7(0.37) | MLCT | |||||||||
4 | A 1A | H→L(0.70) | 777(1.60) | 0.0243 | MLCT/LLCT | |||||
B 1A | H-1→L(0.69) | 693(1.79) | 0.0136 | MLCT/LLCT | ||||||
C 1A | H→L+1(0.67) | 564(2.20) | 0.0165 | MLCT/LLCT | ||||||
D 1A | H→L+2(0.69) | 498(2.49) | 0.0511 | MLCT/LLCT | ||||||
Complex | State | Config(|CI| coef.) | λ/nm(E/eV) | Oscillator strength | Assignment | Expt. [ | ||||
4 | E 1A | H-3→L+1(0.61) | 382(3.24) | 0.1711 | MLCT/LLCT | |||||
F 1A | H-6→L(0.59) | 340(3.64) | 0.5049 | π(tcterpy)→π*(tcterpy) | ||||||
G 1A | H-5→L+4(0.58) | 275(4.50) | 0.0790 | π(NHC-py)→π*(NHC-py) | ||||||
N749 | A 1A' | H→L+1(0.65) | 859(1.44) | 0.0409 | MLCT/LLCT | |||||
B 1A' | H→L+2(0.57) | 686(1.80) | 0.1182 | MLCT/LLCT | 625 | |||||
C 1A″ | H-6→L(0.66) | 513(2.42) | 0.0516 | MLCT/LLCT | 556 | |||||
D 1A' | H-6→L+2(0.64) | 393(3.16) | 0.1586 | MLCT/LLCT | 429 | |||||
E 1A' | H-9→L(0.64) | 334(3.72) | 0.2683 | π(tcterpy)→π*(tcterpy) | 344,330 |
Table 3 Calculated absorptions of complexes 1—4 and N749 in CH3CN at TD-DFT(B3LYP) level*
Complex | State | Config(|CI| coef.) | λ/nm(E/eV) | Oscillator strength | Assignment | Expt. [ | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | A 1A | H→L(0.69) | 729(1.70) | 0.0329 | MLCT/LLCT | |||||
B 1A | H-1→L(0.61) | 610(2.03) | 0.0310 | MLCT/LLCT | ||||||
C 1A | H-2→L(0.69) | 585(2.12) | 0.0028 | MLCT/LLCT | ||||||
D 1A | H-1→L+1(0.65) | 521(2.38) | 0.0665 | MLCT/LLCT | ||||||
E 1A | H→L+2(0.68) | 477(2.60) | 0.1015 | MLCT/LLCT | ||||||
F 1A | H-3→L+1(0.63) | 370(3.35) | 0.1452 | MLCT/LLCT | ||||||
G 1A | H-6→L(0.54) | 336(3.69) | 0.4367 | π(tcterpy)→π*(tcterpy) | ||||||
H-3→L+2(0.39) | MLCT/LLCT | |||||||||
H 1A | H-4→L+4(0.45) | 266(4.66) | 0.3790 | π(NHC-py)→π*(NHC-py) | ||||||
H-2→L+7(0.28) | MLCT/LLCT | |||||||||
2 | A 1A | H→L(0.69) | 769(1.61) | 0.0309 | MLCT/LLCT | |||||
B 1A | H-1→L(0.66) | 660(1.88) | 0.0156 | MLCT/LLCT | ||||||
C 1A | H-2→L(0.69) | 594(2.09) | 0.0017 | MLCT/LLCT | ||||||
D 1A | H-1→L+1(0.69) | 546(2.27) | 0.0326 | MLCT/LLCT | ||||||
E 1A | H→L+2(0.69) | 495(2.50) | 0.0803 | MLCT/LLCT | ||||||
F 1A | H-3→L+1(0.59) | 380(3.26) | 0.1104 | MLCT/LLCT | ||||||
G 1A | H-8→L(0.52) | 339(3.66) | 0.2986 | π(tcterpy)→π*(tcterpy) | ||||||
H 1A | H-5→L+4(0.52) | 280(4.43) | 0.0955 | π(NHC-py)→π*(NHC-py) | ||||||
3 | A 1A | H→L(0.69) | 773(1.60) | 0.0259 | MLCT/LLCT | |||||
B 1A | H-1→L(0.68) | 683(1.82) | 0.0259 | MLCT/LLCT | ||||||
C 1A | H-1→L+1(0.70) | 565(2.20) | 0.0266 | MLCT/LLCT | ||||||
D 1A | H-2→L(0.69) | 557(2.23) | 0.0018 | MLCT/LLCT | ||||||
E 1A | H→L+2(0.69) | 480(2.58) | 0.0342 | MLCT/LLCT | ||||||
F 1A | H-3→L+1(0.61) | 378(3.28) | 0.1665 | MLCT/LLCT | ||||||
G 1A | H-6→L(0.59) | 340(3.65) | 0.4973 | π(tcterpy)→π*(tcterpy) | ||||||
H-3→L+2(0.31) | MLCT/LLCT | |||||||||
H 1A | H-5→L+4(0.52) | 277(4.48) | 0.3485 | π(NHC-py)→π*(NHC-py) | ||||||
H-2→L+7(0.37) | MLCT | |||||||||
4 | A 1A | H→L(0.70) | 777(1.60) | 0.0243 | MLCT/LLCT | |||||
B 1A | H-1→L(0.69) | 693(1.79) | 0.0136 | MLCT/LLCT | ||||||
C 1A | H→L+1(0.67) | 564(2.20) | 0.0165 | MLCT/LLCT | ||||||
D 1A | H→L+2(0.69) | 498(2.49) | 0.0511 | MLCT/LLCT | ||||||
Complex | State | Config(|CI| coef.) | λ/nm(E/eV) | Oscillator strength | Assignment | Expt. [ | ||||
4 | E 1A | H-3→L+1(0.61) | 382(3.24) | 0.1711 | MLCT/LLCT | |||||
F 1A | H-6→L(0.59) | 340(3.64) | 0.5049 | π(tcterpy)→π*(tcterpy) | ||||||
G 1A | H-5→L+4(0.58) | 275(4.50) | 0.0790 | π(NHC-py)→π*(NHC-py) | ||||||
N749 | A 1A' | H→L+1(0.65) | 859(1.44) | 0.0409 | MLCT/LLCT | |||||
B 1A' | H→L+2(0.57) | 686(1.80) | 0.1182 | MLCT/LLCT | 625 | |||||
C 1A″ | H-6→L(0.66) | 513(2.42) | 0.0516 | MLCT/LLCT | 556 | |||||
D 1A' | H-6→L+2(0.64) | 393(3.16) | 0.1586 | MLCT/LLCT | 429 | |||||
E 1A' | H-9→L(0.64) | 334(3.72) | 0.2683 | π(tcterpy)→π*(tcterpy) | 344,330 |
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