C6f5-ps-py singlett trans 28 UV-Spektrum: Unterschied zwischen den Versionen
Zur Navigation springen
Zur Suche springen
| (14 dazwischenliegende Versionen desselben Benutzers werden nicht angezeigt) | |||
| Zeile 19: | Zeile 19: | ||
== wichtige Anregungen == | == wichtige Anregungen == | ||
=== 586 nm(f=0.0000) : Ni(dz²) → N->Ni* === | === 586 nm(f=0.0000) : Ni(dz²) → N->Ni(px&py)* === | ||
Excited State 1: Singlet-A 2.1160 eV 585.93 nm f=0.0000 | Excited State 1: Singlet-A 2.1160 eV 585.93 nm f=0.0000 | ||
268 ->280 0.58638 Ni(dz²) → N->Ni* | 268 ->280 0.58638 Ni(dz²) → N->Ni* | ||
| Zeile 60: | Zeile 60: | ||
</gallery> | </gallery> | ||
=== 527nm(f=0004) : Porph(π-x) | === 527nm(f=0004) : Porph(π-x) → N->Ni* === | ||
Excited State 3: Singlet-A 2.3532 eV 526.88 nm f=0.0004 | Excited State 3: Singlet-A 2.3532 eV 526.88 nm f=0.0004 | ||
254 ->280 0.20530 | 254 ->280 0.20530 | ||
| Zeile 66: | Zeile 66: | ||
269 ->280 -0.14799 | 269 ->280 -0.14799 | ||
270 ->280 0.17997 | 270 ->280 0.17997 | ||
271 ->280 0.45212 Porph(π-x) | 271 ->280 0.45212 Porph(π-x) → N->Ni* genauer: Porph(π-x)->Ni(dxz)* → N->Ni* | ||
274 ->279 -0.16845 | 274 ->279 -0.16845 | ||
| Zeile 81: | Zeile 81: | ||
</gallery> | </gallery> | ||
=== 527nm(f=0.0005) : Porph(π-y) | === 527nm(f=0.0005) : Porph(π-y) → N->Ni*=== | ||
Excited State 4: Singlet-A 2.3546 eV 526.56 nm f=0.0005 | Excited State 4: Singlet-A 2.3546 eV 526.56 nm f=0.0005 | ||
253 ->280 -0.20691 | 253 ->280 -0.20691 | ||
254 ->280 0.15727 | 254 ->280 0.15727 | ||
255 ->280 -0.12733 | 255 ->280 -0.12733 | ||
270 ->280 0.48931 Porph(π-y) | 270 ->280 0.48931 Porph(π-y) → N->Ni* genauer: Porph(πy)->*Ni(dxz) → N->Ni* | ||
271 ->280 -0.17210 | 271 ->280 -0.17210 | ||
276 ->277 0.10589 | 276 ->277 0.10589 | ||
| Zeile 175: | Zeile 175: | ||
</gallery> | </gallery> | ||
=== | === 436nm (f=0.0000): Ni(dx²-y²) → N->Ni* === | ||
Excited State 9: Singlet-A 2.8438 eV 435.97 nm f=0.0000 | Excited State 9: Singlet-A 2.8438 eV 435.97 nm f=0.0000 | ||
251 ->280 0.52980 | 251 ->280 0.52980 Ni(dx²-y²) → N->Ni* | ||
251 ->281 -0.10945 | 251 ->281 -0.10945 | ||
264 ->280 0.20796 | 264 ->280 0.20796 | ||
| Zeile 194: | Zeile 194: | ||
</gallery> | </gallery> | ||
=== State | === 423nm(f=0.0011): Porphyrin(π) → Porphyrin(π*) === | ||
Excited State 10: Singlet-A 2.9325 eV 422.79 nm f=0.0011 | |||
269 ->277 -0.11127 | |||
270 ->277 -0.38443 Porphyrin(π-x) → Porphyrin(π*) | |||
270 ->278 -0.24232 | |||
271 ->277 0.42400 Porphyrin(π-y) → Porphyrin(π*) | |||
271 ->278 -0.18880 | |||
273 ->277 -0.15376 | |||
====from:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:28-trans-s.MO270.png | '''MO270''' | |||
Datei:28-trans-s.MO271.png | '''MO271''' | |||
</gallery> | |||
====to:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:28-trans-s.MO277.png | '''MO277''' | |||
Datei:28-trans-s.MO277.png | '''MO277''' | |||
</gallery> | |||
=== 421nm(f=0.0484): Porphyrin(π) → Diazo(π*) === | |||
Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484 | Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484 | ||
275 ->277 0.14262 | 275 ->277 0.14262 | ||
276 ->278 -0.16976 | 276 ->278 -0.16976 | ||
276 ->279 0.65184 | 276 ->279 0.65184 Porphyrin(π) (HOMO) → Diazo(π*) | ||
====from:==== | ====from:==== | ||
| Zeile 205: | Zeile 228: | ||
Datei:28-trans-s.MO275.png | MO275 | Datei:28-trans-s.MO275.png | MO275 | ||
Datei:28-trans-s.MO276.png | MO276 | Datei:28-trans-s.MO276.png | MO276 | ||
Datei:28-trans-s.MO276.png | MO276 | Datei:28-trans-s.MO276.png | '''MO276''' | ||
</gallery> | </gallery> | ||
| Zeile 213: | Zeile 236: | ||
Datei:28-trans-s.MO277.png | MO277 | Datei:28-trans-s.MO277.png | MO277 | ||
Datei:28-trans-s.MO278.png | MO278 | Datei:28-trans-s.MO278.png | MO278 | ||
Datei:28-trans-s.MO279.png | MO279 | Datei:28-trans-s.MO279.png | '''MO279''' | ||
</gallery> | </gallery> | ||
=== | === 411nm(f=0.0372) : Porphyrin(π) → Diazo(π*) === | ||
Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372 | Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372 | ||
273 ->277 -0.10099 | 273 ->277 -0.10099 | ||
275 ->278 -0.16846 | 275 ->278 -0.16846 | ||
275 ->279 0.65298 | 275 ->279 0.65298 Porphyrin(π) → Diazo(π*) | ||
276 ->277 -0.10991 | 276 ->277 -0.10991 | ||
| Zeile 227: | Zeile 250: | ||
Datei:28-trans-s.MO273.png | MO273 | Datei:28-trans-s.MO273.png | MO273 | ||
Datei:28-trans-s.MO275.png | MO275 | Datei:28-trans-s.MO275.png | MO275 | ||
Datei:28-trans-s.MO275.png | MO275 | Datei:28-trans-s.MO275.png | '''MO275''' | ||
Datei:28-trans-s.MO276.png | MO276 | Datei:28-trans-s.MO276.png | MO276 | ||
</gallery> | </gallery> | ||
| Zeile 235: | Zeile 258: | ||
Datei:28-trans-s.MO277.png | MO277 | Datei:28-trans-s.MO277.png | MO277 | ||
Datei:28-trans-s.MO278.png | MO278 | Datei:28-trans-s.MO278.png | MO278 | ||
Datei:28-trans-s.MO279.png | MO279 | Datei:28-trans-s.MO279.png | '''MO279''' | ||
Datei:28-trans-s.MO277.png | MO277 | Datei:28-trans-s.MO277.png | MO277 | ||
</gallery> | </gallery> | ||
=== | === 399nm(f=0.0348) : Diazo(π) → Porphyrin(π*) === | ||
Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348 | Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348 | ||
269 ->278 -0.12233 | 269 ->278 -0.12233 | ||
273 ->277 -0.12667 | 273 ->277 -0.12667 | ||
273 ->278 0.64260 | 273 ->278 0.64260 Diazophenyl(π*) → Porphyrin(π*) | ||
====from:==== | ====from:==== | ||
| Zeile 249: | Zeile 272: | ||
Datei:28-trans-s.MO269.png | MO269 | Datei:28-trans-s.MO269.png | MO269 | ||
Datei:28-trans-s.MO273.png | MO273 | Datei:28-trans-s.MO273.png | MO273 | ||
Datei:28-trans-s.MO273.png | MO273 | Datei:28-trans-s.MO273.png | '''MO273''' | ||
</gallery> | </gallery> | ||
| Zeile 256: | Zeile 279: | ||
Datei:28-trans-s.MO278.png | MO278 | Datei:28-trans-s.MO278.png | MO278 | ||
Datei:28-trans-s.MO277.png | MO277 | Datei:28-trans-s.MO277.png | MO277 | ||
Datei:28-trans-s.MO278.png | MO278 | Datei:28-trans-s.MO278.png | '''MO278''' | ||
</gallery> | </gallery> | ||
Aktuelle Version vom 13. Oktober 2010, 14:16 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
Update: NSTATES=40
<jmol>
<jmolApplet> <title>C6f5-ps-py.28-trans-s-u.tddft.log</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>C6f5-ps-py.28-trans-s-u.tddft.log</uploadedFileContents> </jmolApplet>
</jmol>
Download
sollte eigentlich tddft-c6f5-niporph-trans-28-s.log heißen
wichtige Anregungen
586 nm(f=0.0000) : Ni(dz²) → N->Ni(px&py)*
Excited State 1: Singlet-A 2.1160 eV 585.93 nm f=0.0000 268 ->280 0.58638 Ni(dz²) → N->Ni* 268 ->281 -0.11995
from:
MO268
MO268
to:
MO280
MO281
528nm(f=0.0008): n → π* (Diazo)
Excited State 2: Singlet-A 2.3503 eV 527.52 nm f=0.0008 271 ->280 0.12055 274 ->278 -0.19241 274 ->279 0.58697 n → π*
from:
MO271
MO274
MO274
to:
MO280
MO278
MO279
527nm(f=0004) : Porph(π-x) → N->Ni*
Excited State 3: Singlet-A 2.3532 eV 526.88 nm f=0.0004 254 ->280 0.20530 255 ->280 0.17987 269 ->280 -0.14799 270 ->280 0.17997 271 ->280 0.45212 Porph(π-x) → N->Ni* genauer: Porph(π-x)->Ni(dxz)* → N->Ni* 274 ->279 -0.16845
from:
MO271
to:
MO280
527nm(f=0.0005) : Porph(π-y) → N->Ni*
Excited State 4: Singlet-A 2.3546 eV 526.56 nm f=0.0005 253 ->280 -0.20691 254 ->280 0.15727 255 ->280 -0.12733 270 ->280 0.48931 Porph(π-y) → N->Ni* genauer: Porph(πy)->*Ni(dxz) → N->Ni* 271 ->280 -0.17210 276 ->277 0.10589
from:
MO270
to:
MO280
520nm(f=0.0058) : Porphyrin π → Porphyrin π* (HOMO -> LUMO)
Excited State 5: Singlet-A 2.3845 eV 519.95 nm f=0.0058 275 ->278 -0.46779 Porphyrin π → Porphyrin π* 276 ->277 0.51694 Porphyrin π → Porphyrin π*
from:
MO275
MO276
to:
MO278
MO277
516.69nm(f=0.0004): Porphyrin π → Porphyrin π* (HOMO-1 -> LUMO+1)
Excited State 6: Singlet-A 2.3996 eV 516.69 nm f=0.0004 275 ->277 0.49941 Porphyrin π → Porphyrin π* 276 ->278 0.50110 Porphyrin π → Porphyrin π*
from:
MO275
MO276
to:
MO277
MO278
451.25nm(f=0.0002): Diazo-n → Porphyrin-π*
Excited State 7: Singlet-A 2.7476 eV 451.25 nm f=0.0002 274 ->277 0.70402 Diazo-n → Porphyrin-π* (LUMO+1)
from:
MO274
to:
MO277
438.57 (f=0.0002): Diazo-n → Porphyrin-π*
Excited State 8: Singlet-A 2.8270 eV 438.57 nm f=0.0002
274 ->278 0.67304 Diazo-n → Porphyrin-π* (LUMO+1) 274 ->279 0.20045
from:
MO274
MO274
to:
MO278
MO279
436nm (f=0.0000): Ni(dx²-y²) → N->Ni*
Excited State 9: Singlet-A 2.8438 eV 435.97 nm f=0.0000 251 ->280 0.52980 Ni(dx²-y²) → N->Ni* 251 ->281 -0.10945 264 ->280 0.20796 276 ->280 0.37090
from:
MO251
to:
MO280
423nm(f=0.0011): Porphyrin(π) → Porphyrin(π*)
Excited State 10: Singlet-A 2.9325 eV 422.79 nm f=0.0011 269 ->277 -0.11127 270 ->277 -0.38443 Porphyrin(π-x) → Porphyrin(π*) 270 ->278 -0.24232 271 ->277 0.42400 Porphyrin(π-y) → Porphyrin(π*) 271 ->278 -0.18880 273 ->277 -0.15376
from:
MO270
MO271
to:
MO277
MO277
421nm(f=0.0484): Porphyrin(π) → Diazo(π*)
Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484
275 ->277 0.14262
276 ->278 -0.16976
276 ->279 0.65184 Porphyrin(π) (HOMO) → Diazo(π*)
from:
MO275
MO276
MO276
to:
MO277
MO278
MO279
411nm(f=0.0372) : Porphyrin(π) → Diazo(π*)
Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372
273 ->277 -0.10099
275 ->278 -0.16846
275 ->279 0.65298 Porphyrin(π) → Diazo(π*)
276 ->277 -0.10991
from:
MO273
MO275
MO275
MO276
to:
MO277
MO278
MO279
MO277
399nm(f=0.0348) : Diazo(π) → Porphyrin(π*)
Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348
269 ->278 -0.12233
273 ->277 -0.12667
273 ->278 0.64260 Diazophenyl(π*) → Porphyrin(π*)
from:
MO269
MO273
MO273
to:
MO278
MO277
MO278
State 19
Excited State 19: Singlet-A 3.1858 eV 389.18 nm f=0.3713
269 ->278 0.27740
273 ->278 0.17087
273 ->279 -0.11017
275 ->277 0.31934
276 ->278 -0.31212
276 ->279 -0.21777
from:
MO269
MO273
MO273
MO275
MO276
MO276
to:
MO278
MO278
MO279
MO277
MO278
MO279
State 20
Excited State 20: Singlet-A 3.2236 eV 384.62 nm f=0.5407
269 ->277 -0.34724
271 ->277 -0.10679
273 ->277 -0.10226
275 ->278 0.33570
275 ->279 0.17578
276 ->277 0.29015
from:
MO269
MO271
MO273
MO275
MO275
MO276
to:
MO277
MO277
MO277
MO278
MO279
MO277
alle Anregungen
Excited State 1: Singlet-A 2.1160 eV 585.93 nm f=0.0000
268 ->280 0.58638
268 ->281 -0.11995
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 2.3503 eV 527.52 nm f=0.0008
271 ->280 0.12055
274 ->278 -0.19241
274 ->279 0.58697
Excited State 3: Singlet-A 2.3532 eV 526.88 nm f=0.0004
254 ->280 0.20530
255 ->280 0.17987
269 ->280 -0.14799
270 ->280 0.17997
271 ->280 0.45212
274 ->279 -0.16845
Excited State 4: Singlet-A 2.3546 eV 526.56 nm f=0.0005
253 ->280 -0.20691
254 ->280 0.15727
255 ->280 -0.12733
270 ->280 0.48931
271 ->280 -0.17210
276 ->277 0.10589
Excited State 5: Singlet-A 2.3845 eV 519.95 nm f=0.0058
275 ->278 -0.46779
276 ->277 0.51694
Excited State 6: Singlet-A 2.3996 eV 516.69 nm f=0.0004
275 ->277 0.49941
276 ->278 0.50110
Excited State 7: Singlet-A 2.7476 eV 451.25 nm f=0.0002
274 ->277 0.70402
Excited State 8: Singlet-A 2.8270 eV 438.57 nm f=0.0002
274 ->278 0.67304
274 ->279 0.20045
Excited State 9: Singlet-A 2.8438 eV 435.97 nm f=0.0000
251 ->280 0.52980
251 ->281 -0.10945
264 ->280 0.20796
276 ->280 0.37090
Excited State 10: Singlet-A 2.9325 eV 422.79 nm f=0.0011
269 ->277 -0.11127
270 ->277 -0.38443
270 ->278 -0.24232
271 ->277 0.42400
271 ->278 -0.18880
273 ->277 -0.15376
Excited State 11: Singlet-A 2.9449 eV 421.02 nm f=0.0484
275 ->277 0.14262
276 ->278 -0.16976
276 ->279 0.65184
Excited State 12: Singlet-A 2.9705 eV 417.39 nm f=0.0011
268 ->277 0.68768
Excited State 13: Singlet-A 2.9932 eV 414.22 nm f=0.0014
270 ->277 0.43409
270 ->278 0.15671
271 ->277 0.29197
271 ->278 -0.37799
273 ->278 0.11434
Excited State 14: Singlet-A 3.0181 eV 410.80 nm f=0.0372
273 ->277 -0.10099
275 ->278 -0.16846
275 ->279 0.65298
276 ->277 -0.10991
Excited State 15: Singlet-A 3.0464 eV 406.98 nm f=0.0008
268 ->278 0.64520
273 ->277 -0.19630
273 ->278 -0.13950
Excited State 16: Singlet-A 3.0526 eV 406.16 nm f=0.0058
268 ->278 0.23219
270 ->278 -0.17747
271 ->278 -0.12051
273 ->277 0.58842
275 ->279 0.15544
Excited State 17: Singlet-A 3.0845 eV 401.96 nm f=0.0004
270 ->277 -0.13774
270 ->278 0.45472
271 ->277 0.31897
271 ->278 0.28903
273 ->277 0.19487
Excited State 18: Singlet-A 3.1074 eV 398.99 nm f=0.0348
269 ->278 -0.12233
273 ->277 -0.12667
273 ->278 0.64260
Excited State 19: Singlet-A 3.1858 eV 389.18 nm f=0.3713
269 ->278 0.27740
273 ->278 0.17087
273 ->279 -0.11017
275 ->277 0.31934
276 ->278 -0.31212
276 ->279 -0.21777
Excited State 20: Singlet-A 3.2236 eV 384.62 nm f=0.5407
269 ->277 -0.34724
271 ->277 -0.10679
273 ->277 -0.10226
275 ->278 0.33570
275 ->279 0.17578
276 ->277 0.29015