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D3 Equilibrium Geometry
for ScL3
Λ Isomer
Sc-O: 2.105 Å, C=O: 1.270
Å, C=C: 1.400 Å
dA-A = 2.754 Å,
lA-A = 3.016 Å,
dA-A / lA-A =
0.913
Normalized bite = dA-A / Sc-O =
1.308
Bite Angle = 81.73o |
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D3 Equilibrium Geometry
for [TiL3]+
Λ Isomer
Ti-O: 1.958 Å, C=O: 1.283
Å, C=C: 1.394 Å
dA-A = 2.605 Å,
lA-A = 2.773 Å,
dA-A / lA-A =
0.940
Normalized bite = dA-A / Ti-L =
1.33
Bite Angle = 83.41o |
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D3 Equilibrium Geometry
for CoL3
Λ Isomer
Co-O: 1.902 Å, C=O: 1.268
Å, C=C: 1.398 Å
dA-A = 2.834 Å,
lA-A = 2.635 Å,
dA-A / lA-A =
1.076
Normalized bite = dA-A / Co-L =
1.49
Bite Angle = 96.31o |
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D3 Equilibrium Geometry
for [ZnL3]-
Λ Isomer
Zn-O: 2.115 Å, C=O: 1.258
Å, C=C: 1.406 Å
dA-A = 2.948 Å,
lA-A = 2.995 Å,
dA-A / lA-A =
0.984
Normalized bite = dA-A / Zn-O =
1.394
Bite Angle = 88.34o |
|
D3 Equilibrium Geometry
for GaL3
Λ Isomer
Ga-O: 1.978 Å, C=O: 1.271
Å, C=C: 1.399 Å
dA-A = 2.832 Å,
lA-A = 2.768 Å,
dA-A / lA-A =
1.023
Normalized bite = dA-A / Ga-O =
1.432
Bite Angle = 91.42o |
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D3 Equilibrium Geometry
for [GeL3]+
Λ Isomer
Ge-O: 1.891 Å, C=O: 1.288
Å, C=C: 1.391 Å
dA-A = 2.752 Å,
lA-A = 2.626 Å,
dA-A / lA-A =
1.048
Normalized bite = dA-A / Ge-L =
1.46
Bite Angle = 93.38o |
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Known Structure for
Sc(acac)3
≈ D3 Symmetry, R= 5.0%, Δ
Isomer
Sc-O: 2.060 - 2.087 Å Ave =
2.070 Å
C=O: 1.239 - 1.261 Å, Ave = 1.253
Å
C=C: 1.374 - 1.390 Å, Ave = 1.381
Å
Ave dA-A = 2.715 Å, Ave
lA-A* = 2.922 Å
dA-A / lA-A = 0.929,
Ave Bite Angle = 81.97o
Normalized bite = dA-A / Sc-O =
1.311
Ref: T.J. Anderson, M.A. Neuman,
G.A. Melson,
Inorg. Chem., Vol 12, 1973, p.
927.
CSD ID: ACACSc, Ave σ (C-C): 0.011-0.030
Å
|
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Known Structure for
[Ti(acac)3]+
≈ D3 Symmetry, R= 6.8%, Λ
Isomer
Ti-O: 1.922 - 1.956 Å Ave =
1.940 Å
C=O: 1.285 - 1.294 Å, Ave = 1.290
Å
C=C: 1.372 - 1.392 Å, Ave = 1.384
Å
Ave dA-A = 2.604 Å, Ave
lA-A* = 2.706 Å
dA-A / lA-A = 0.992,
Ave Bite Angle = 84.28o
Normalized bite = dA-A / Sc-O =
1.342
Ref: U. Thewalt, T. Adam
Z. Naturforsch., B: Chem. Sci., Vol 33,
1978, p. 142.
CSD ID: TIACPC, Ave σ (C-C): 0.001-0.005
Å
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Known Structure for
Co(acac)3
≈ D3 Symmetry, R = 3.8%,
Λ Isomer
Co-O: 1.878 - 1.891 Å Ave =
1.885 Å
C=O: 1.262 - 1.276 Å, Ave = 1.269
Å
C=C: 1.377 - 1.386 Å, Ave = 1.382
Å
Ave dA-A = 2.814 Å, Ave
lA-A = 2.600 Å
dA-A / lA-A = 1.082,
Ave Bite Angle = 96.55o
Normalized bite = dA-A / Co-O =
1.492
Ref: G.J. Kriger, E. C.
Reynhardt
Acta Crystallogr., Sect. B. Struct.
Crystallogr.
Cryst. Chem., Vol 30, 1974, p.
822.
CSD ID: CoACAC03, Ave σ (C-C):
0.006-0.010 Å
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Known Structure for
Zn3(acac)6
with 3 Zn-Zn single bonds, R =
2.6%
Distances for terminal
(non-bridging) acacs
Zn-O: 1.972 - 2.001 Å Ave = 1.986
Å
C=O: 1.262 - 1.276 Å, Ave = 1.269
Å
C=C: 1.378 - 1.382 Å, Ave = 1.380
Å
dA-A = 2.828 Å,
lA-A = NA
dA-A / lA-A = NA,
Bite Angle = 90.76o
Normalized bite = dA-A / Zn-O =
1.424
Ref: M.J. Bennett, F.A. Cotton,
R. Eiss
Acta Crystallogr., Sect. B. Struct.
Crystallogr.
Cryst. Chem., Vol 24, 1968, p.
904.
CDS ID: ZNACAT10, Ave σ (C-C):
0.006-0.010 Å
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Known Structure for
Ga(acac)3
≈ D3 Symmetry, R = 6.0%, Λ
Isomer
Ga-O: 1.943 - 1.973 Å Ave =
1.948 Å
C=O: 1.238 - 1.270 Å, Ave = 1.264
Å
C=C: 1.381 - 1.420 Å, Ave = 1.392
Å
Ave dA-A = 2.808 Å, Ave
lA-A = 2.726 Å
dA-A / lA-A = 1.030,
Ave Bite Angle = 91.74o
Normalized bite = dA-A / Ga-O =
1.441
Ref: K. Dymock, G.J.
Palenik
Acta Crystallogr., Sect. B. Struct.
Crystallogr.
Cryst. Chem., Vol 30, 1974, p.
1364.
CDS ID: ACACGA, Ave σ (C-C): 0.011-0.030
Å
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Known Structure for
[Ge(acac)3]+
≈ D3 Symmetry, R= 4.14%, Δ
Isomer
Ge-O: 1.860 - 1.875 Å Ave =
1.870 Å
C=O: 1.276 - 1.294 Å, Ave = 1.286
Å
C=C: 1.356 - 1.410 Å, Ave = 1.377
Å
Ave dA-A = 2.723 Å, Ave
lA-A* = 2.569 Å
dA-A / lA-A = 1.060,
Ave Bite Angle = 93.46o
Normalized bite = dA-A / Ge-O =
1.456
Ref: T. Ito, K. Toriumi, F.B.
Ueno, K. Saito
Acta Crystallogr., Sect. B. Struct.
Crystallogr.,
Vol 36, 1980, p. 2998
CSD ID: ACACGE, Ave σ (C-C): 0.011-0.030
Å
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*The Average