Chem. J. Chinese Universities ›› 2014, Vol. 35 ›› Issue (6): 1267.doi: 10.7503/cjcu20140046
• Physical Chemistry • Previous Articles Next Articles
GONG Jian1, CAO Hongyu2, LI Shenmin1,2, TANG Qian2, YANG Yanjie2, ZHENG Xuefang1,2,*()
Received:
2014-01-15
Online:
2014-06-10
Published:
2014-04-21
Contact:
ZHENG Xuefang
E-mail:dlxfzheng@126.com
Supported by:
CLC Number:
TrendMD:
GONG Jian, CAO Hongyu, LI Shenmin, TANG Qian, YANG Yanjie, ZHENG Xuefang. Theoritical Studies on the Structure and Absorption Spectra of Neo-Confused Metal Porphyrin†[J]. Chem. J. Chinese Universities, 2014, 35(6): 1267.
Species | Mg-FBP | Ni-FBP | Cu-FBP | Zn-FBP |
---|---|---|---|---|
M—N21/nm | 0.2066(0.2052[ | 0.1975(0.1972[ | 0.2023(0.2007[ | 0.2056(0.2058[ |
N21—C4/nm | 0.1374(0.1366[ | 0.1378(0.1380[ | 0.1375(0.1376[ | 0.1373(0.1372[ |
C4—C3/nm | 0.1448(0.1443[ | 0.1441(0.1438[ | 0.1445(0.1443[ | 0.1447(0.1446[ |
C3—C2/nm | 0.1367(0.1354[ | 0.1360(0.1360[ | 0.1363(0.1361[ | 0.1366(0.1366[ |
C4—C5/nm | 0.1402(0.1386[ | 0.1383(0.1380[ | 0.1391(0.1388[ | 0.1398(0.1398[ |
N24—M—N21/(°) | 90.00 | 90.00(90.00[ | 90.00 | 90.00(90.00[ |
N21—C1—C2/(°) | 109.50(108.9[ | 111.02(110.93[ | 110.13 | 109.58(109.52[ |
C2—C3—C4/(°) | 106.93(107.2[ | 106.61(106.68[ | 106.79 | 106.91(106.92[ |
C1—N21—C4/(°) | 107.14(107.8[ | 104.74(104.79[ | 106.17 | 107.02(107.13[ |
C20—C1—N21/(°) | 124.95(125.6[ | 125.45(125.53[ | 125.31 | 125.05(125.07[ |
C4—C5—C6/(°) | 127.24(126.6[ | 123.85(123.72[ | 125.55 | 126.92(126.99[ |
Table 1 Geometric parameters of M-FBP(M: Mg, Ni, Cu and Zn) at B3LYP/6-31+G(d) level
Species | Mg-FBP | Ni-FBP | Cu-FBP | Zn-FBP |
---|---|---|---|---|
M—N21/nm | 0.2066(0.2052[ | 0.1975(0.1972[ | 0.2023(0.2007[ | 0.2056(0.2058[ |
N21—C4/nm | 0.1374(0.1366[ | 0.1378(0.1380[ | 0.1375(0.1376[ | 0.1373(0.1372[ |
C4—C3/nm | 0.1448(0.1443[ | 0.1441(0.1438[ | 0.1445(0.1443[ | 0.1447(0.1446[ |
C3—C2/nm | 0.1367(0.1354[ | 0.1360(0.1360[ | 0.1363(0.1361[ | 0.1366(0.1366[ |
C4—C5/nm | 0.1402(0.1386[ | 0.1383(0.1380[ | 0.1391(0.1388[ | 0.1398(0.1398[ |
N24—M—N21/(°) | 90.00 | 90.00(90.00[ | 90.00 | 90.00(90.00[ |
N21—C1—C2/(°) | 109.50(108.9[ | 111.02(110.93[ | 110.13 | 109.58(109.52[ |
C2—C3—C4/(°) | 106.93(107.2[ | 106.61(106.68[ | 106.79 | 106.91(106.92[ |
C1—N21—C4/(°) | 107.14(107.8[ | 104.74(104.79[ | 106.17 | 107.02(107.13[ |
C20—C1—N21/(°) | 124.95(125.6[ | 125.45(125.53[ | 125.31 | 125.05(125.07[ |
C4—C5—C6/(°) | 127.24(126.6[ | 123.85(123.72[ | 125.55 | 126.92(126.99[ |
Species | Mg-NECP | Ni-NECP | Cu-NECP | Zn-NECP |
---|---|---|---|---|
M—C21/nm | 0.2085 | 0.1923(0.1907[ | 0.1975 | 0.1990 |
M—N22/nm | 0.2074 | 0.1984(0.1951[ | 0.2050 | 0.2106 |
M—N23/nm | 0.2036 | 0.1991(0.1970[ | 0.2014 | 0.2017 |
M—N24/nm | 0.2070 | 0.1954(0.1929[ | 0.2031 | 0.2105 |
C21—N1/nm | 0.1373 | 0.1385(0.1399[ | 0.1379 | 0.1379 |
C21—C4/nm | 0.1411 | 0.1419(0.1402[ | 0.1413 | 0.1412 |
N23—C1/nm | 0.1376 | 0.1377(0.1367[ | 0.1375 | 0.1379 |
N23—C14/nm | 0.1371 | 0.1375(0.1384[ | 0.1373 | 0.1378 |
N24—M—C21/(°) | 88.67 | 90.15 | 89.97 | 90.13 |
C21—N1—C2/(°) | 110.95 | 112.32 | 111.36 | 110.69 |
C2—C3—C4/(°) | 107.05 | 106.70 | 106.97 | 107.18 |
N1—C21—C4/(°) | 105.85 | 103.15 | 104.81 | 105.79 |
C20—N1—C21/(°) | 125.22 | 126.86 | 126.73 | 126.68 |
C4—C5—C6/(°) | 127.29 | 122.73 | 124.93 | 126.65 |
Table 2 Geometric parameters of M-NECP(M: Mg, Ni, Cu, Zn) at B3LYP/6-31+G(d) level
Species | Mg-NECP | Ni-NECP | Cu-NECP | Zn-NECP |
---|---|---|---|---|
M—C21/nm | 0.2085 | 0.1923(0.1907[ | 0.1975 | 0.1990 |
M—N22/nm | 0.2074 | 0.1984(0.1951[ | 0.2050 | 0.2106 |
M—N23/nm | 0.2036 | 0.1991(0.1970[ | 0.2014 | 0.2017 |
M—N24/nm | 0.2070 | 0.1954(0.1929[ | 0.2031 | 0.2105 |
C21—N1/nm | 0.1373 | 0.1385(0.1399[ | 0.1379 | 0.1379 |
C21—C4/nm | 0.1411 | 0.1419(0.1402[ | 0.1413 | 0.1412 |
N23—C1/nm | 0.1376 | 0.1377(0.1367[ | 0.1375 | 0.1379 |
N23—C14/nm | 0.1371 | 0.1375(0.1384[ | 0.1373 | 0.1378 |
N24—M—C21/(°) | 88.67 | 90.15 | 89.97 | 90.13 |
C21—N1—C2/(°) | 110.95 | 112.32 | 111.36 | 110.69 |
C2—C3—C4/(°) | 107.05 | 106.70 | 106.97 | 107.18 |
N1—C21—C4/(°) | 105.85 | 103.15 | 104.81 | 105.79 |
C20—N1—C21/(°) | 125.22 | 126.86 | 126.73 | 126.68 |
C4—C5—C6/(°) | 127.29 | 122.73 | 124.93 | 126.65 |
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Mg-FBP | Eu | 2.348 | 528 | 0.0007 | H-1→L(47), H→L+1(52) |
Eu | 2.348 | 528 | 0.0007 | H-1→L+1(47), H→L(52) | |
Eu | 3.451 | 359 | 0.9685 | H-1→L(49), H→L+1(43) | |
Eu | 3.451 | 359 | 0.9685 | H-1→L+1(49), H→L(43) | |
Eu | 3.738 | 332 | 0.0474 | H-2→L(87) | |
Eu | 3.738 | 332 | 0.0474 | H-2→L+1(87) | |
Mg-NECP | A | 2.088 | 594 | 0.0578 | H-1→L+1(10), H→L(84) |
A | 2.342 | 529 | 0.0026 | H-1→L(39), H→L+1(56) | |
A | 2.980 | 416 | 0.0465 | H-2→L(51), H-1→L+1(41) | |
A | 3.249 | 382 | 0.4637 | H-2→L+1(17), H-1→L(34), H→L+1(25) | |
A | 3.504 | 354 | 0.3420 | H-4→L(17), H-2→L(33), H→L+2(17) | |
A | 3.814 | 325 | 0.2335 | H-6→L(17), H-5→L(23), H→L+2(35) |
Table 3 Excitation energy levels, oscillators strength(f) and transition configurations for Mg-FBP and Mg-NECP molecules in the gas state
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Mg-FBP | Eu | 2.348 | 528 | 0.0007 | H-1→L(47), H→L+1(52) |
Eu | 2.348 | 528 | 0.0007 | H-1→L+1(47), H→L(52) | |
Eu | 3.451 | 359 | 0.9685 | H-1→L(49), H→L+1(43) | |
Eu | 3.451 | 359 | 0.9685 | H-1→L+1(49), H→L(43) | |
Eu | 3.738 | 332 | 0.0474 | H-2→L(87) | |
Eu | 3.738 | 332 | 0.0474 | H-2→L+1(87) | |
Mg-NECP | A | 2.088 | 594 | 0.0578 | H-1→L+1(10), H→L(84) |
A | 2.342 | 529 | 0.0026 | H-1→L(39), H→L+1(56) | |
A | 2.980 | 416 | 0.0465 | H-2→L(51), H-1→L+1(41) | |
A | 3.249 | 382 | 0.4637 | H-2→L+1(17), H-1→L(34), H→L+1(25) | |
A | 3.504 | 354 | 0.3420 | H-4→L(17), H-2→L(33), H→L+2(17) | |
A | 3.814 | 325 | 0.2335 | H-6→L(17), H-5→L(23), H→L+2(35) |
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Ni-FBP | Eu | 2.478 | 500 | 0.0059 | H-1→L(46), H→L+1(54) |
Eu | 2.478 | 500 | 0.0059 | H-1→L+1(46), H→L(54) | |
Eu | 3.456 | 359 | 0.7851 | H-1→L+1(51), H→L(45) | |
Eu | 3.456 | 359 | 0.7852 | H-1→L(51), H→L+1(45) | |
Eu | 3.919 | 316 | 0.006 | H-5→L(96) | |
Eu | 3.919 | 316 | 0.006 | H-5→L+1(96) | |
Ni-NECP | A | 2.133 | 581 | 0.0161 | H-3→L+2(48), H→L(40) |
A | 2.188 | 567 | 0.0222 | H-3→L+2(45), H→L(42) | |
A | 3.150 | 394 | 0.145 | H-4→L+1(34), H-1→L(10), H-1→L+1(24) | |
A | 3.529 | 351 | 0.3046 | H-4→L+1(34), H-2→L+1(25), H-1→L(13) | |
A | 3.655 | 339 | 0.2265 | H-5→L(56), H-1→L+1(13) |
Table 4 Excitation energy levels, oscillators strength(f) and transition configurations for Ni-FBP and Ni-NECP molecules in the gas state
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Ni-FBP | Eu | 2.478 | 500 | 0.0059 | H-1→L(46), H→L+1(54) |
Eu | 2.478 | 500 | 0.0059 | H-1→L+1(46), H→L(54) | |
Eu | 3.456 | 359 | 0.7851 | H-1→L+1(51), H→L(45) | |
Eu | 3.456 | 359 | 0.7852 | H-1→L(51), H→L+1(45) | |
Eu | 3.919 | 316 | 0.006 | H-5→L(96) | |
Eu | 3.919 | 316 | 0.006 | H-5→L+1(96) | |
Ni-NECP | A | 2.133 | 581 | 0.0161 | H-3→L+2(48), H→L(40) |
A | 2.188 | 567 | 0.0222 | H-3→L+2(45), H→L(42) | |
A | 3.150 | 394 | 0.145 | H-4→L+1(34), H-1→L(10), H-1→L+1(24) | |
A | 3.529 | 351 | 0.3046 | H-4→L+1(34), H-2→L+1(25), H-1→L(13) | |
A | 3.655 | 339 | 0.2265 | H-5→L(56), H-1→L+1(13) |
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Cu-FBP | Eu | 2.424 | 511 | 0.0030 | H-1(α)→L+1(α)(25), H(α)→L(α)(23), H-1(β)→L+1(β)(28), |
H(β)→L+2(β)(23) | |||||
Eu | 2.424 | 511 | 0.0030 | H-1(α)→L(α)(25), H(α)→L+1(α)(23), H-1(β)→L+2(β)(28), | |
H(β)→L+1(β)(23) | |||||
Eu | 3.285 | 377 | 0.0055 | H-5(α)→L+1(α)(35), H-4(β)→L+2(β)(40) | |
Eu | 3.285 | 377 | 0.0055 | H-5(α)→L(α)(35), H-4(β)→L+1(β)(40) | |
Eu | 3.409 | 364 | 0.7721 | H-1(α)→L(α)(24), H(α)→L+1(α)(22), H-1(β)→L+2(β)(24), | |
H(β)→L+1(β)(23) | |||||
Eu | 3.409 | 364 | 0.7721 | H-1(α)→L+1(α)(24), H(α)→L(α)(22), H-1(β)→L+1(β)(24), | |
H(β)→L+2(β)(23) | |||||
Cu-NECP | A | 2.196 | 565 | 0.0506 | H(α)→L(α)(41), H(β)→L(β)(41) |
A | 2.353 | 527 | 0.0001 | H-1(α)→L+1(α)(27), H(β)→L+2(β)(68) | |
A | 2.993 | 414 | 0.0392 | H-3(α)→L(α)(27), H-2(α)→L+1(α)(14), H-2(β)→L(β)(19), | |
H-1(β)→L+1(β)(15) | |||||
A | 3.204 | 387 | 0.3423 | H(α)→L+1(α)(12), H-1(β)→L(β)(14) | |
A | 3.493 | 355 | 0.3301 | H-4(α)→L(α)(12), H-3(α)→L(α)(18), H-2(β)→L(β)(18) | |
A | 3.887 | 319 | 0.1371 | H(α)→L+2(α)(38), H(β)→L+3(β)(33) |
Table 5 Excitation energy levels, oscillators strength(f) and transition configurations for Cu-FBP and Cu-NECP molecules in the gas state
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Cu-FBP | Eu | 2.424 | 511 | 0.0030 | H-1(α)→L+1(α)(25), H(α)→L(α)(23), H-1(β)→L+1(β)(28), |
H(β)→L+2(β)(23) | |||||
Eu | 2.424 | 511 | 0.0030 | H-1(α)→L(α)(25), H(α)→L+1(α)(23), H-1(β)→L+2(β)(28), | |
H(β)→L+1(β)(23) | |||||
Eu | 3.285 | 377 | 0.0055 | H-5(α)→L+1(α)(35), H-4(β)→L+2(β)(40) | |
Eu | 3.285 | 377 | 0.0055 | H-5(α)→L(α)(35), H-4(β)→L+1(β)(40) | |
Eu | 3.409 | 364 | 0.7721 | H-1(α)→L(α)(24), H(α)→L+1(α)(22), H-1(β)→L+2(β)(24), | |
H(β)→L+1(β)(23) | |||||
Eu | 3.409 | 364 | 0.7721 | H-1(α)→L+1(α)(24), H(α)→L(α)(22), H-1(β)→L+1(β)(24), | |
H(β)→L+2(β)(23) | |||||
Cu-NECP | A | 2.196 | 565 | 0.0506 | H(α)→L(α)(41), H(β)→L(β)(41) |
A | 2.353 | 527 | 0.0001 | H-1(α)→L+1(α)(27), H(β)→L+2(β)(68) | |
A | 2.993 | 414 | 0.0392 | H-3(α)→L(α)(27), H-2(α)→L+1(α)(14), H-2(β)→L(β)(19), | |
H-1(β)→L+1(β)(15) | |||||
A | 3.204 | 387 | 0.3423 | H(α)→L+1(α)(12), H-1(β)→L(β)(14) | |
A | 3.493 | 355 | 0.3301 | H-4(α)→L(α)(12), H-3(α)→L(α)(18), H-2(β)→L(β)(18) | |
A | 3.887 | 319 | 0.1371 | H(α)→L+2(α)(38), H(β)→L+3(β)(33) |
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Zn-FBP | Eu | 2.397 | 517 | 0.0021 | H-1→L(49), H→L+1(49) |
Eu | 2.397 | 517 | 0.0021 | H-1→L+1(49), H→L(49) | |
Eu | 3.472 | 357 | 0.9494 | H-1→LO(13), H-1→L+1(36), H→L(35), H→L+1(12) | |
Eu | 3.472 | 357 | 0.9494 | H-1→L(36), H-1→L+1(13), H→L+1(35) | |
Eu | 3.786 | 327 | 0.0376 | H-3→L+1(90) | |
Eu | 3.786 | 327 | 0.0376 | H-3→L(90) | |
Zn-NECP | A | 2.193 | 565 | 0.0502 | H-1→L+1(11), H→L(79) |
A | 2.406 | 515 | 0.0036 | H-1→L(40), H→L+1(52) | |
A | 2.998 | 414 | 0.0518 | H-3→LUMO(52), H-1→L+1(37) | |
A | 3.258 | 381 | 0.4238 | H-3→L+1(17), H-1→L(30), H-1→L+1(17), H→L+1(25) | |
A | 3.562 | 348 | 0.2447 | H-5→L(21), H-4→L(38) | |
A | 3.875 | 320 | 0.2171 | H-4→L+1(15), H→L+2(46) |
Table 6 Excitation energy levels, oscillators strength(f) and transition configurations for Zn-FBP and Zn-NECP molecules in the gas state
Molecular | State | Excitation energy/eV | λ/nm | f | Main configuration(%) |
---|---|---|---|---|---|
Zn-FBP | Eu | 2.397 | 517 | 0.0021 | H-1→L(49), H→L+1(49) |
Eu | 2.397 | 517 | 0.0021 | H-1→L+1(49), H→L(49) | |
Eu | 3.472 | 357 | 0.9494 | H-1→LO(13), H-1→L+1(36), H→L(35), H→L+1(12) | |
Eu | 3.472 | 357 | 0.9494 | H-1→L(36), H-1→L+1(13), H→L+1(35) | |
Eu | 3.786 | 327 | 0.0376 | H-3→L+1(90) | |
Eu | 3.786 | 327 | 0.0376 | H-3→L(90) | |
Zn-NECP | A | 2.193 | 565 | 0.0502 | H-1→L+1(11), H→L(79) |
A | 2.406 | 515 | 0.0036 | H-1→L(40), H→L+1(52) | |
A | 2.998 | 414 | 0.0518 | H-3→LUMO(52), H-1→L+1(37) | |
A | 3.258 | 381 | 0.4238 | H-3→L+1(17), H-1→L(30), H-1→L+1(17), H→L+1(25) | |
A | 3.562 | 348 | 0.2447 | H-5→L(21), H-4→L(38) | |
A | 3.875 | 320 | 0.2171 | H-4→L+1(15), H→L+2(46) |
Fig.6 Orbital energy levels and the ΔE(HOMO-LUMO)/eV of Mg-FBP(A), Ni-FBP(B), Cu-FBP(C), Zn-FBP(D), Mg-NECP(E), Ni-NECP(F), Cu-NECP(G) and Zn-NECP(H) in gas and solvents(water, chloroform and benzene)
Fig.7 Simulated absorption spectrum of Mg-FBP(A), Ni-FBP(B), Cu-FBP(C), Zn-FBP(D), Mg-NECP(E), Ni-NECP(F), Cu-NECP(G)and Zn-NECP(H) in gas(a), water(b), chloroform(c), benzene(d)
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