Publikationsserver der Universitätsbibliothek Marburg
Titel:Die chemische Bindung in hochkoordinierten Übergangsmetallverbindungen
Autor:von Hopffgarten, Moritz
Weitere Beteiligte: Frenking, Gernot (Prof. Dr.)
Veröffentlicht:2011
URI:https://archiv.ub.uni-marburg.de/diss/z2011/0613
DOI: https://doi.org/10.17192/z2011.0613
URN: urn:nbn:de:hebis:04-z2011-06139
DDC:540 Chemie
Titel (trans.):The Chemical Bond in Highly Coordinated Transition Metal Compounds
Publikationsdatum:2011-10-21
Lizenz:https://rightsstatements.org/vocab/InC-NC/1.0/

Dokument
2. Daten

Schlagwörter:
quantum chemistry, Chemische Bindung, Übergangsmetall, Quantenchemie, complex, Clusterverbindungen, cluster compound, Komplexe, transition metal, chemical bond

Zusammenfassung:
Die Natur der chemischen Bindung in experimentell bekannten zinkreichen Übergangsmetallverbindungen M(ZnR)n (n = 8-12) wird untersucht um die Existenz der ungewöhnlich hohen Koordinationszahlen zu verstehen. Die untersuchten Moleküle erinnern an endohedrale Cluster, es stellt sich aber heraus, dass ihre Stabilität durch starke radiale Wechselwirkungen erzeugt wird, die für Koordinationsverbindungen typisch sind.

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  18. ∆E int -267.6 -363.1 -386.0 ∆E Pauli 233.1 345.0 351.8 ∆E elstat [a] -176.8 (35.3%) -261.9 (37.0%) -283.2 (38.0%) ∆E orb [a] -323.9 (64.7%) -446.2 (63.0%) -462.6 (62.0%) ∆E(a g ) [b] -68.5 (21.2%) -70.2 (15.7%) -66.0 (14.3%)
  19. ∆E int -549.9 -555.9 -580.1 ∆E Pauli 1662.5 1641.0 1729.1 ∆E elstat [a] -1577.3 (71.3%) -1606.2 (73.1%) -1761.0 (76.3%) ∆E orb [a] -635.2 (28.7%) -590.7 (26.9%) -548.2 (23.7%) ∆E(a g ) [b] -236.7 (37.3%) -226.9 (38.4%) -144.8 (26.4%) ∆E(h g ) [b] -405.7 (63.9%) -362.3 (61.4%) -399.3 (72.9%) ∆E(t 1u ) [b] 7.5 (-1.2%) -1.3 (0.2%) -3.7 (0.7%)
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  21. Die Werte in Klammern entsprechen dem Anteil an den gesamten Orbitalwechselwirkungen ∆E orb . -1.9 (0.1%) -48.6 (3.6%) -72.3 (5.7%) ∆E orb [a] -1340.0 (99.9%) -1295.6 (96.4%) 1206.3 (94.4%) ∆E(a g ) [b] -9.3 (0.7%) -21.5 (1.7%) -37.2 (3.1%) ∆E(h g ) [b] -1150.8 (85.9%) -1116.1 (86.2%) -991.2 (82.2%) ∆E(t 1u ) [b] -176.1 (13.1%) -154.8 (11.9%) -174.2 (14.4%)
  22. ∆E(1α) [b] –37.0 (s; 0.702) –42.9 (s; 0.672) –31.1 (s; 0.634) ∆E(2α) [b] +44.5 (d; 0.558) +17.2 (d; 0.507) +9.9 (d; 0.518) ∆E(3α) [b] +44.5 (d; 0.557) +17.2 (d; 0.506) +9.9 (d; 0.518) ∆E(4α) [b] +44.5 (d; 0.557) +17.2 (d; 0.506) +9.9 (d; 0.518) ∆E(5α) [b] +44.5 (d; 0.557) +17.2 (d; 0.506) +9.9 (d; 0.518) ∆E(6α) [b] +44.5 (d; 0.557) +17.2 (d; 0.506) +9.9 (d; 0.518) ∆E(7α) [b] –16.6 (p; 0.141) –14.4 (p; 0.133) –15.5 (p; 0.142) ∆E(8α) [b] –16.6 (p; 0.141) –14.4 (p; 0.133) –15.5 (p; 0.142) ∆E(9α) [b] –16.6 (p; 0.141) –14.4 (p; 0.133) –15.5 (p; 0.142)
  23. ∆E(1β) [b] –46.3 (d; 0.728) –61.3 (d; 0.712) –57.2 (d; 0.681) ∆E(2β) [b] –46.3 (d; 0.728) –61.2 (d; 0.712) –57.2 (d; 0.681) ∆E(3β) [b] –46.3 (d; 0.727) –61.2 (d; 0.712) –57.2 (d; 0.681) ∆E(4β) [b] –46.3 (d; 0.727) –61.2 (d; 0.712) –57.2 (d; 0.681) ∆E(5β) [b] –46.3 (d; 0.727) –61.2 (d; 0.711) –57.2 (d; 0.681) ∆E(6β) [b] –10.1 (s; 0.159) –9.8 (s; 0.160) –17.2 (s; 0.235) ∆E(7β) [b] –7.1 (p; 0.120) –5.7 (p; 0.108) –6.6 (p; 0.120) ∆E(8β) [b] –7.1 (p; 0.120) –5.7 (p; 0.108) –6.6 (p; 0.120) ∆E(9β) [b] –7.1 (p; 0.120) –5.7 (p; 0.108) –6.6 (p; 0.120) ∆E(s) [c] –78.3 (19.3%) –76.7 (14.7%) –72.9 (13.5%) ∆E(d) [c] –229.0 (56.3%) –354.6 (67.8%) –365.0 (67.5%) ∆E(p) [c] –47.7 (11.7%) –39.3 (7.5%) –45.3 (8.4%) Rest [c] –51.1 (12.6%) –52.7 (10.1%) –57.4 (10.6%)
  24. ∆E(1β) [b] –289.4 (d; 0.869) –245.7 (d; 0.866) –213.5 (d; 0.840) ∆E(2β) [b] –289.3 (d; 0.869) –245.7 (d; 0.866) –213.4 (d; 0.840) ∆E(3β) [b] –289.3 (d; 0.869) –245.6 (d; 0.866) –213.5 (d; 0.840) ∆E(4β) [b] –289.1 (d; 0.869) –245.6 (d; 0.866) –213.5 (d; 0.840) ∆E(5β) [b] –289.1 (d; 0.868) –245.6 (d; 0.866) –213.4 (d; 0.840) ∆E(6β) [b] –44.1 (s; 0.230) –38.3 (s; 0.224) –57.7 (s; 0.311) ∆E(7β) [b] –25.1 (p; 0.165) –21.2 (p; 0.155) –22.7 (p; 0.166) ∆E(8β) [b] –25.1 (p; 0.164) –21.2 (p; 0.155) –22.7 (p; 0.166) ∆E(9β) [b] –25.1 (p; 0.164) –21.2 (p; 0.155) –22.7 (p; 0.166) ∆E(s) [c] –33.7 (2.3%) –43.6 (3.1%) –54.8 (4.1%) ∆E(d) [c] –1074.1 (74.1%) –1055.4 (75.5%) –930.2 (70.4%) ∆E(p) [c] –154.8 (10.7%) –132.0 (9.4%) –142.5 (10.8%) Rest [c] –186.4 (12.9%) –166.5 (11.9%) –193.4 (14.6%)
  25. ∆E(1α) [b] –259.8 (s; 1.000) –241.9 (s; 0.991) –185.4 (s; 0.740) ∆E(2α) [b] –96.6 (d; 0.536) –68.3 (d; 0.513) –82.1 (d; 0.521) ∆E(3α) [b] –96.6 (d; 0.536) –68.3 (d; 0.513) –82.1 (d; 0.521) ∆E(4α) [b] –96.5 (d; 0.536) –68.3 (d; 0.513) –82.1 (d; 0.521) ∆E(5α) [b] –96.5 (d; 0.536) –68.3 (d; 0.513) –82.1 (d; 0.521) ∆E(6α) [b] –96.5 (d; 0.536) –68.3 (d; 0.513) –82.1 (d; 0.521) ∆E(7α) [b] +0.8 (p; 0.082) –0.5 (p; 0.064) –0.4 (p; 0.069) ∆E(8α) [b] +0.9 (p; 0.082) –0.5 (p; 0.064) –0.4 (p; 0.069) ∆E(9α) [b] +0.9 (p; 0.082) –0.5 (p; 0.064) –0.4 (p; 0.069)
  26. ∆E(1α) [b] –68.2 (s; 0.645) –66.9 (s; 0.615) –55.7 (s; 0.594) ∆E(2α) [b] +0.5 (d; 0.588) –9.7 (d; 0.546) –15.8 (d; 0.549) ∆E(3α) [b] +0.5 (d; 0.588) –9.7 (d; 0.546) –15.8 (d; 0.549) ∆E(4α) [b] +0.5 (d; 0.588) –9.7 (d; 0.546) –15.8 (d; 0.549) ∆E(5α) [b] +0.5 (d; 0.588) –9.7 (d; 0.546) –15.8 (d; 0.549) ∆E(6α) [b] +0.5 (d; 0.588) –9.7 (d; 0.546) –15.8 (d; 0.549) ∆E(7α) [b] –8.8 (p; 0.120) –7.4 (p; 0.108) –8.5 (p; 0.120) ∆E(8α) [b] –8.8 (p; 0.120) –7.4 (p; 0.108) –8.5 (p; 0.120) ∆E(9α) [b] –8.8 (p; 0.120) –7.4 (p; 0.108) –8.5 (p; 0.120)
  27. ∆E int –542.9 –597.8 –589.4 ∆E Pauli 249.9 352.3 385.5 ∆E elstat [a] –39.0 (4.9%) –112.9 (11.9%) –148.0 (15.2%) ∆E orb [a] –753.8 (95.1%) –837.2 (88.1%) –826.9 (84.8%)
  28. Durchgezogene Linien, die Atomkerne miteinander verbinden, stellen Bindungspfade dar, senkrecht dazu sind die Schnittstrecken der Nullflussflächen mit der betrachtete Ebene. Bindungskritische Punkte sind die Schnittpunkte der Bindungspfade mit den Nullflussflächen -564.0 (29.5%) -519.4 (27.4%) -468.0 (23.8%) ∆E(a g ) [b] -239.2 (42.4%) -228.8 (44.1%) -143.9 (30.8%) ∆E(h g ) [b] -330.0 (58.5%) -287.3 (55.3%) -318.5 (68.1%) ∆E(t 1u ) [b] 5.4 (-1.0%) -3.0 (0.6%) -5.2 (1.1%)
  29. ∆E(1α) [b] +10.4 (s; 0.761) –5.3 (s; 0.726) +2.9 (s; 0.670) ∆E(2α) [b] +74.4 (d; 0.508) +34.6 (d; 0.458) +27.5 (d; 0.470) ∆E(3α) [b] +74.4 (d; 0.508) +34.6 (d; 0.458) +27.4 (d; 0.470) ∆E(4α) [b] +74.3 (d; 0.508) +34.6 (d; 0.458) +27.4 (d; 0.470) ∆E(5α) [b] +74.2 (d; 0.508) +34.5 (d; 0.458) +27.4 (d; 0.470) ∆E(6α) [b] +74.2 (d; 0.508) +34.5 (d; 0.458) +27.4 (d; 0.470) ∆E(7α) [b] –26.5 (p; 0.165) –22.8 (p; 0.155) –24.8 (p; 0.166) ∆E(8α) [b] –26.5 (p; 0.164) –22.8 (p; 0.155) –24.8 (p; 0.166) ∆E(9α) [b] –26.5 (p; 0.164) –22.8 (p; 0.155) –24.8 (p; 0.166)
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  73. ∆E(1β) [b] +22.0 (d; 0.455) +1.6 (d; 0.400) +4.5 (d; 0.372) ∆E(2β) [b] +22.0 (d; 0.455) +1.6 (d; 0.400) +4.5 (d; 0.371) ∆E(3β) [b] +22.0 (d; 0.455) +1.6 (d; 0.400) +4.5 (d; 0.371) ∆E(4β) [b] +22.0 (d; 0.455) +1.6 (d; 0.400) +4.5 (d; 0.371) ∆E(5β) [b] +22.0 (d; 0.455) +1.6 (d; 0.400) +4.5 (d; 0.371) ∆E(6β) [b] +4.0 (s; 0.103) +2.0 (s; 0.098) +3.5 (s; 0.146) ∆E(7β) [b] +2.0 (p; 0.082) +0.1 (p; 0.064) +0.5 (p; 0.069) ∆E(8β) [b] +2.0 (p; 0.082) +0.1 (p; 0.064) +0.5 (p; 0.069) ∆E(9β) [b] +2.0 (p; 0.082) +0.1 (p; 0.064) +0.5 (p; 0.069) ∆E(s) [c] –255.8 (42.3%) –239.9 (43.7%) –181.9 (34.3%) ∆E(d) [c] –372.7 (61.6%) –333.5 (60.7%) –388.0 (73.3%) ∆E(p) [c] +8.6 (–1.4%) –1.2 (0.2%) +0.3 (–0.1%) Rest [c] +15.1 (–2.5%) +25.3 (–4.6%) +40.0 (–7.6%)
  74. ∆E(1β) [b] +28.8 (d; 0.549) +2.9 (d; 0.514) +0.6 (d; 0.482) ∆E(2β) [b] +28.8 (d; 0.549) +2.9 (d; 0.514) +0.6 (d; 0.482) ∆E(3β) [b] +28.8 (d; 0.549) +2.9 (d; 0.513) +0.6 (d; 0.482) ∆E(4β) [b] +28.8 (d; 0.549) +2.9 (d; 0.513) +0.6 (d; 0.482) ∆E(5β) [b] +28.8 (d; 0.549) +2.9 (d; 0.513) +0.6 (d; 0.482) ∆E(6β) [b] +3.6 (s; 0.115) +2.0 (s; 0.118) +1.2 (s; 0.177) ∆E(7β) [b] +2.0 (p; 0.088) +0.9 (p; 0.071) +0.8 (p; 0.081) ∆E(8β) [b] +2.0 (p; 0.088) +0.9 (p; 0.071) +0.8 (p; 0.081) ∆E(9β) [b] +2.0 (p; 0.088) +0.9 (p; 0.071) +0.8 (p; 0.081) ∆E(s) [c] –202.4 (44.3%) –181.8 (38.3%) –123.3 (29.0%) ∆E(d) [c] –292.7 (64.1%) –320.4 (67.5%) –331.7 (78.0%) ∆E(p) [c] +7.2 (–1.6%) +1.5 (–0.3%) +0.3 (–0.1%) Rest [c] +31.2 (–6.8%) +26.1 (–5.5%) +29.7 (–7.0%)
  75. ∆E(1β) [b] –140.9 (d; 0.802) –136.2 (d; 0.798) –120.4 (d; 0.765) ∆E(2β) [b] –140.9 (d; 0.802) –136.2 (d; 0.798) –120.3 (d; 0.765) ∆E(3β) [b] –140.9 (d; 0.802) –136.1 (d; 0.797) –120.3 (d; 0.765) ∆E(4β) [b] –140.9 (d; 0.802) –136.1 (d; 0.797) –120.3 (d; 0.765) ∆E(5β) [b] –140.9 (d; 0.802) –136.0 (d; 0.797) –120.3 (d; 0.765) ∆E(6β) [b] –23.7 (s; 0.190) –21.7 (s; 0.191) –33.7 (s; 0.268) ∆E(7β) [b] –15.1 (p; 0.141) –12.8 (p; 0.133) –13.5 (p; 0.142) ∆E(8β) [b] –15.1 (p; 0.141) –12.8 (p; 0.133) –13.5 (p; 0.142) ∆E(9β) [b] –15.1 (p; 0.141) –12.7 (p; 0.133) –13.5 (p; 0.142) ∆E(s) [c] –60.7 (8.1%) –64.6 (7.7%) –64.8 (7.8%) ∆E(d) [c] –482.0 (63.9%) –594.6 (71.0%) –552.1 (66.8%) ∆E(p) [c] –95.1 (12.6%) –81.5 (9.7%) –87.0 (10.5%) Rest [c] –116.0 (15.4%) –96.5 (11.5%) –123.0 (14.9%)
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