Cis-diazophenyl-pyridin UV-Spektrum: Unterschied zwischen den Versionen
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K (→State 3) |
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| (3 dazwischenliegende Versionen desselben Benutzers werden nicht angezeigt) | |||
| Zeile 24: | Zeile 24: | ||
<gallery widths="200px" heights="200px" perrow="4"> | <gallery widths="200px" heights="200px" perrow="4"> | ||
Datei:cis-pap.MO48.png | MO48 | Datei:cis-pap.MO48.png | MO48 | ||
</gallery> | |||
====to:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:cis-pap.MO49.png | MO49 | |||
</gallery> | |||
=== State 2 = n-Py → π*=== | |||
Excited State 2: Singlet-A 3.6920 eV 335.82 nm f=0.0024 | |||
47 -> 49 0.68545 n-Py → π* | |||
HOMO-1 LUMO | |||
====from:==== | |||
<gallery widths="200px" heights="200px" perrow="4"> | |||
Datei:cis-pap.MO47.png | MO47 | |||
</gallery> | </gallery> | ||
| Zeile 51: | Zeile 66: | ||
</gallery> | </gallery> | ||
=== State 4 === | === State 4 Phenyl-π → π*=== | ||
Excited State 4: Singlet-A 4.1608 eV 297.98 nm f=0.0405 | Excited State 4: Singlet-A 4.1608 eV 297.98 nm f=0.0405 | ||
43 -> 49 -0.10063 | 43 -> 49 -0.10063 | ||
45 -> 49 0.60934 | 45 -> 49 0.60934 Phenyl-π → π* | ||
46 -> 49 -0.18482 | 46 -> 49 -0.18482 | ||
48 -> 51 0.15544 | 48 -> 51 0.15544 | ||
48 -> 52 0.13132 | 48 -> 52 0.13132 | ||
=== from: === | ==== from: ==== | ||
<gallery widths="200px" heights="200px" perrow="4"> | <gallery widths="200px" heights="200px" perrow="4"> | ||
Datei:cis-pap.MO43.png | MO43 | Datei:cis-pap.MO43.png | MO43 | ||
| Zeile 76: | Zeile 91: | ||
Datei:cis-pap.MO52.png | MO52 | Datei:cis-pap.MO52.png | MO52 | ||
</gallery> | </gallery> | ||
=== State 7 === | === State 7 Pyridyl-π → π*=== | ||
Excited State 7: Singlet-A 4.6041 eV 269.29 nm f=0.1098 | Excited State 7: Singlet-A 4.6041 eV 269.29 nm f=0.1098 | ||
43 -> 49 0.41262 | 43 -> 49 0.41262 Pyridyl-π → π* | ||
44 -> 49 0.36012 | 44 -> 49 0.36012 Pyridyl-π → π* | ||
47 -> 51 -0.11685 | 47 -> 51 -0.11685 | ||
48 -> 51 -0.31164 | 48 -> 51 -0.31164 | ||
48 -> 52 0.12786 | 48 -> 52 0.12786 | ||
=== from: === | ==== from: ==== | ||
<gallery widths="200px" heights="200px" perrow="4"> | <gallery widths="200px" heights="200px" perrow="4"> | ||
Datei:cis-pap.MO43.png | MO43 | Datei:cis-pap.MO43.png | MO43 | ||
| Zeile 102: | Zeile 117: | ||
Datei:cis-pap.MO52.png | MO52 | Datei:cis-pap.MO52.png | MO52 | ||
</gallery> | </gallery> | ||
=== State 8 === | === State 8 === | ||
Excited State 8: Singlet-A 4.7563 eV 260.67 nm f=0.0642 | Excited State 8: Singlet-A 4.7563 eV 260.67 nm f=0.0642 | ||
| Zeile 112: | Zeile 127: | ||
48 -> 52 -0.27730 | 48 -> 52 -0.27730 | ||
=== from: === | ==== from: ==== | ||
<gallery widths="200px" heights="200px" perrow="4"> | <gallery widths="200px" heights="200px" perrow="4"> | ||
Datei:cis-pap.MO43.png | MO43 | Datei:cis-pap.MO43.png | MO43 | ||
| Zeile 132: | Zeile 147: | ||
</gallery> | </gallery> | ||
=== State 9 === | ==== State 9 ==== | ||
Excited State 9: Singlet-A 4.8335 eV 256.51 nm f=0.0307 | Excited State 9: Singlet-A 4.8335 eV 256.51 nm f=0.0307 | ||
45 -> 49 -0.10806 | 45 -> 49 -0.10806 | ||
| Zeile 157: | Zeile 172: | ||
Datei:cis-pap.MO53.png | MO53 | Datei:cis-pap.MO53.png | MO53 | ||
</gallery> | </gallery> | ||
== alle Anregungen == | == alle Anregungen == | ||
Aktuelle Version vom 1. September 2010, 13:05 Uhr
UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)
NSTATES=10
<jmol>
<jmolApplet> <title>tddft-cis-diazophenyl-pyridin-s</title><color>white</color> <script>set frank false;</script> <size>200</size> <uploadedFileContents>tddft-cis-diazophenyl-pyridin-s.log</uploadedFileContents> </jmolApplet>
</jmol>
Download
wichtige Anregungen
State 1 = n → π*
Excited State 1: Singlet-A 2.3700 eV 523.14 nm f=0.0310
48 -> 49 0.62132 n → π*
HOMO LUMO
from:
MO48
to:
MO49
State 2 = n-Py → π*
Excited State 2: Singlet-A 3.6920 eV 335.82 nm f=0.0024
47 -> 49 0.68545 n-Py → π* HOMO-1 LUMO
from:
MO47
to:
MO49
State 3 = π → π* (HOMO-2 -> LUMO)
Excited State 3: Singlet-A 4.1101 eV 301.65 nm f=0.0375
45 -> 49 0.21740
46 -> 49 0.61258 π → π*
48 -> 50 -0.21437
from:
MO45
MO46
MO48
to:
MO49
MO49
MO50
State 4 Phenyl-π → π*
Excited State 4: Singlet-A 4.1608 eV 297.98 nm f=0.0405
43 -> 49 -0.10063
45 -> 49 0.60934 Phenyl-π → π*
46 -> 49 -0.18482
48 -> 51 0.15544
48 -> 52 0.13132
from:
MO43
MO45
MO46
MO48
MO48
to:
MO49
MO49
MO49
MO51
MO52
State 7 Pyridyl-π → π*
Excited State 7: Singlet-A 4.6041 eV 269.29 nm f=0.1098
43 -> 49 0.41262 Pyridyl-π → π*
44 -> 49 0.36012 Pyridyl-π → π*
47 -> 51 -0.11685
48 -> 51 -0.31164
48 -> 52 0.12786
from:
MO43
MO44
MO47
MO48
MO48
to:
MO49
MO49
MO51
MO51
MO52
State 8
Excited State 8: Singlet-A 4.7563 eV 260.67 nm f=0.0642
43 -> 49 0.41344
44 -> 49 -0.11748
47 -> 51 0.23358
48 -> 50 0.25417
48 -> 51 0.20646
48 -> 52 -0.27730
from:
MO43
MO44
MO47
MO48
MO48
MO48
to:
MO49
MO49
MO51
MO50
MO51
MO52
State 9
Excited State 9: Singlet-A 4.8335 eV 256.51 nm f=0.0307
45 -> 49 -0.10806
47 -> 50 0.13469
48 -> 51 0.22917
48 -> 52 0.55821
48 -> 53 -0.10488
from:
MO45
MO47
MO48
MO48
MO48
to:
MO49
MO50
MO51
MO52
MO53
alle Anregungen
Excited State 1: Singlet-A 2.3700 eV 523.14 nm f=0.0310
48 -> 49 0.62132
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 3.6920 eV 335.82 nm f=0.0024
47 -> 49 0.68545
Excited State 3: Singlet-A 4.1101 eV 301.65 nm f=0.0375
45 -> 49 0.21740
46 -> 49 0.61258
48 -> 50 -0.21437
Excited State 4: Singlet-A 4.1608 eV 297.98 nm f=0.0405
43 -> 49 -0.10063
45 -> 49 0.60934
46 -> 49 -0.18482
48 -> 51 0.15544
48 -> 52 0.13132
Excited State 5: Singlet-A 4.3622 eV 284.23 nm f=0.0127
43 -> 49 -0.10085
44 -> 49 0.52554
48 -> 51 0.42082
48 -> 52 -0.11054
Excited State 6: Singlet-A 4.4765 eV 276.96 nm f=0.0113
43 -> 49 -0.22678
44 -> 49 0.15498
46 -> 49 0.17124
48 -> 50 0.57871
48 -> 51 -0.14737
Excited State 7: Singlet-A 4.6041 eV 269.29 nm f=0.1098
43 -> 49 0.41262
44 -> 49 0.36012
47 -> 51 -0.11685
48 -> 51 -0.31164
48 -> 52 0.12786
Excited State 8: Singlet-A 4.7563 eV 260.67 nm f=0.0642
43 -> 49 0.41344
44 -> 49 -0.11748
47 -> 51 0.23358
48 -> 50 0.25417
48 -> 51 0.20646
48 -> 52 -0.27730
Excited State 9: Singlet-A 4.8335 eV 256.51 nm f=0.0307
45 -> 49 -0.10806
47 -> 50 0.13469
48 -> 51 0.22917
48 -> 52 0.55821
48 -> 53 -0.10488
Excited State 10: Singlet-A 4.9472 eV 250.61 nm f=0.0084
44 -> 49 0.10858
47 -> 50 -0.31445
47 -> 51 0.50323
47 -> 52 -0.21561
48 -> 51 -0.19111
48 -> 52 0.15367