Compound
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
R = Li
R
R-Cp
82.3
79.0
58.6
54.4
57.9
50.4
55.3
50.4
60.0
56.1
87.3
94.5
87.4
88.4
78.3
79.2
78.0
76.7
66.0
67.0
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
R-(Cp)2
153.9
146.6
154.0
146.3
121.1
112.5
121.0
112.5
154.9
155.2
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
R-(Cp)2
149.3
145.3
161.1
154.3
69.6
60.9
124.3
131.0
117.4
123.4
111.3
116.0
106.2
107.9
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
CCSD(T)/B//BP86/A
BP86/A
R = Na
R=K
R = Rb
R = Cs
R=B
R = Al
R = Ga
R = In
R = Tl
R = Be (D5d)
R
R = Be (Cs)
R = Mg (D5d)
R = Mg (D5h)
R = Ca (D5d)
R = Sr (C1)
R
R = Ba (Cs)
R = Zn (Cs)
R = Si (C 2)
R = Ge (Cs)
R = Sn (Cs)
R = Pb (C1)
Chem. Eur. J. 2002, 8(20), 4693-4707.
Compound
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
+
M = Fe
Fe(py )+
Fe(σ−py )+
Fe(bz)
+
Arene-M
207.5
239.2
235.8
Threshold-CID
m -PW1PW91
B3LYP
M = Fe
223.7
209.2
206.7
Threshold-CID
Kinetics Method
Kinetics Method
M = Fe
228.6
255.1
m -PW1PW91
B3LYP
M = Fe
186.0
185.7
m -PW1PW92
B3LYP
M
M N
Fe(π−py )+
M
N
Helvet. Chim. Acta 2003, 86 , 1008-1025
Benzene-M
M
Toluene-M
M = Cr+
M = Fe+
M = Co+
Arene-M
40.6
49.6
61.1
M = Cr+
M = Fe+
M = Co+
42.6
51.8
63.4
M = Cr+
M = Fe+
M = Co+
43.5
52.9
64.2
M = Cr+
M = Fe+
M = Co+
44.3
53.6
65.2
M = Cr+
M = Fe+
M = Co+
44.3
53.9
65.3
M
Ethylbenzene-M
Et
M
o -xylene-M
M
m -xylene-M
M
Eur. J. Org. Chem. 1998, 565-571
Compound
p- xylene-M
M
Mesitylene-M
M
1,2,4-trimethylbenzene-M
M
Durene-M
M
Pentamethylbenzene-M
M
Hexamethylbenzene-M
M
Phenol-M
M
OH
Fluorobenzene-M
M
F
Chlorobenzene-M
M
M = Cr+
M = Fe+
M = Co+
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
Arene-M
44.3
53.8
65.3
M = Cr+
M = Fe+
M = Co+
45.9
55.2
66.8
M = Cr+
M = Fe+
M = Co+
45.7
55.3
66.9
M = Cr+
M = Fe+
M = Co+
47.1
56.6
68.2
M = Cr+
M = Fe+
M = Co+
48.2
57.8
69.7
M = Cr+
M = Fe+
M = Co+
49.0
58.9
70.9
M = Cr+
M = Fe+
M = Co+
41.0
50.0
61.0
M = Cr+
M = Fe+
M = Co+
36.2
45.1
56.2
M = Cr+
M = Co+
37.1
57.4
Cl
Eur. J. Org. Chem. 1998, 565-571
Compound
Bromobenzene-M
M = Co+
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
Arene-M
58.4
M
Br
Iodobenzene-M
M = Co+
60.1
M = Cr+
M = Fe+
M = Co+
38.8
47.8
58.8
m -fluorotoluene-M M = Cr+
M
M = Fe+
F
M = Co+
38.5
47.4
58.6
p -fluorotoluene-M
M = Cr+
M = Fe+
M = Co+
38.5
47.7
58.6
M = Co+
59.7
m -chlorotoluene-M M = Co+
59.6
M
I
o -fluorotoluene-M
M
F
M
F
o -chlorotoluene-M
M
Cl
M
Cl
p -chlorotoluene-M
M = Co+
59.6
M = Cr+
M = Fe+
M = Co+
44.8
54.0
64.8
M = Cr+
M = Fe+
M = Co+
47.0
47.8
57.8
M
Cl
Aniline-M
M
NH2
Benzonitrile-M
M
CN
Eur. J. Org. Chem. 1998, 565-571
Compound
F3B
R
Cl3B
R
F3Al
R
Cl3Al
R
F3Ga
R
Cl3Ga
R
F3In
R
Cl3In
R
F4Ti
R
Cl4Ti
R
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
R = CO
R = C(NH2)2
M-R
2.5
39.8
1.8
56.7
13.7
55.5
12.8
59.1
11.3
56.8
8.6
55.1
13.0
57.5
10.9
55.4
35.7
21.2
2.9
39.0
Eur. J. Inorg. Chem. 1999, 2037-2045
Cr(CO)5L
L
OC
CO
M
OC
CO
CO
L = OH2
L = OC
L = CO
(staggered C2v)
L = NH3
L = PH3
L = PMe3
L = N2
L = CF2
(staggered C2v)
L = CCl2
L = CS
(staggered C2v)
L = CH2
(eclipsed C2v)
L = CH2
L = NO+
Mo(CO)5L
L = OH2
L = OC
L = NH3
L = PH3
L = PMe3
L = N2
L = CO
van Wuellen, C. J. Comp. Chem. 1997, 18(16), 1985-1992
Cr-COax
Cr-COax
Cr-L
Cr-COax
Cr-L
Cr-COax
Cr-L
Cr-COax
Cr-L
Cr-COax
Cr-L
Cr-COax
Cr-L
Cr-COax
Cr-COax
Mo-COax
Mo-L
Mo-COax
(kJ/mol)
242
230
183
183
233
213
214
205
211
177
223
166
249
167
344
164
341
166
150
253
242
231
199
194
202
163
163
MP2/II+//MP2/II
Compound
Mo(CO)5L
L
OC
CO
M
OC
CO
CO
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
L = CF2
(staggered C2v)
L = CCl2
(staggered C2v)
L = CS
L = CH2
W(CO) 5L
(staggered C2v)
L = NO+
L = OH2
L = OC
L = NH3
L = PH3
L = PMe3
L = N2
L = CO
L = CF2
(staggered C2v)
L = CCl2
(staggered C2v)
L = CS
L = CH2
(staggered C2v)
L = NO+
Cr(CO)5L
L = CH2
Mo-L
Mo-COax
Mo-L
Mo-COax
Mo-L
Mo-COax
Mo-L
Mo-COax
Mo-COax
W-COax
W-COax
W-COax
W-COax
W-COax
W-COax
W-L
W-COax
W-L
W-COax
W-L
W-COax
W-L
W-COax
W-L
W-COax
W-L
W-COax
191
153
205
142
228
142
321
128
140
293
278
269
233
227
233
193
193
224
184
239
173
264
173
362
159
456
165
Cr-L
344
351
353
211
180
223
223
L = CF2
L = CCl2
Mo(CO)5L
L = CH2
Mo-L
L = CF2
L = CCl2
W(CO) 5L
L = CH2
L = CF2
L = CCl2
van Wuellen, C. J. Comp. Chem. 1997, 18(16), 1985-1992
W-L
321
335
353
191
162
228
362
380
380
224
199
239
QR-DFT
CCSD(T)//MP2
MP2
QR-DFT
CCSD(T)//MP2
MP2
QR-DFT
CCSD(T)//MP2
MP2
Compound
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
o
∆H
Zn-C
374
ZnMe2
ZnEt2
312
ZnPr2
337
ZnBu2
334
Smith, D. W. J. Organomet. Chem. 1999, 585, 150-153
5
U(η -C5Me5)2R2
U-Rn
R = Me
R = CH2Ph
244
R = CH2SiMe3
307
5
U(η -C5Me5)2R(Cl)
R = Me
R = CH2Ph
R = Ph
U(η5-C5Me5)2(OSit BuMe2)(R)
R = Me
R=H
U{η5-C5H4(SiMe3)}3R
U(η5-C5H4t Bu)3R
U(C9H7)3R
300
312
263
358
317
342
R = Me
R = Bu
R = CH2SiMe3
185
152
168
R = CH2Ph
149
R = CHCH2
R = C C Ph
R=I
R = SEt
t
R = S Bu
R=H
R=H
R=I
R = SEt
R = Me
R = OCH2CF3
R=I
223
363
262, 265.6
266
158
253.7
251.6
246.3
252
195
301
267
Leal, J. P.; Marques, N.; Takats, J.J. Organomet. Chem. 2001, 632 , 209–214
Ta(CH2SiMe3)5
(alkilydene formation)
D1
Ta-C
Ta-C
Ta=C
(kcal/mol)
44
67
126
Ta-C
261
Luo, L.; Li, L.; Marks, T.J. J. Am. Chem. Soc. 1997, 119, 8574-8575
TaMe5
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
237
Compound
U(C9H6Et)3R
U(C9H6SiMe3)3R
U(η5-C5H5)3R
UR2
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
R = Me
U-Rn
R = SEt
R = SiPh3
156
R = GePh3
163
R = SnPh3
156
R = Fe(CO)2(cp)
129
R = Ru(CO)2(cp)
R = Cp
R = C8H8
169
299
344
442
190
417
R = C8H7Bu
UR4
Me2
UCl2R(Tp
)3
UCl2R(TpMe2)3.thf
187
R = MeCO2
R = Cl
R = CH(SiMe3)2
R = Cp
t
R = O Bu
R = OCMe2CH2COMe
158
517
422.6
295
362
460.5
484.2
R = N(SiMe3)2
334
R = (3,5-Me2pz
293
R = Thf
21.5
Leal, J. P.; Marques, N.; Takats, J.J. Organomet. Chem. 2001, 632 , 209–214
Compound
RMe3
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
R = Si
C-Me
70.62
70.46
89.30
89.12
86.37
86.19
HF and NR
HF and RESC
B3LYP and NR
B3LYP and RESC
BOP and NR
BOP and RESC
R = Ge
62.99
62.20
80.73
77.78
77.67
76.55
HF and NR
HF and RESC
B3LYP and NR
B3LYP and RESC
BOP and NR
BOP and RESC
R = Sn
53.22
51.30
71.41
68.84
68.91
66.15
HF and NR
HF and RESC
B3LYP and NR
B3LYP and RESC
BOP and NR
BOP and RESC
R = Pb
46.09
39.87
64.57
56.32
62.28
53.49
HF and NR
HF and RESC
B3LYP and NR
B3LYP and RESC
BOP and NR
BOP and RESC
M = Ru
M = Rh
M = Pd
110.2
114.6
113.9
GGA-BP86 XC
GGA-BP86 XC
GGA-BP86 XC
M = Ru
M = Rh
M = Pd
67.1
67.4
58.2
GGA-BP86 XC
GGA-BP86 XC
GGA-BP86 XC
Lie, W.; Fedorov, D. G.; Hirao, K.J. Phys. Chem. A 2002, 106, 7057-7061
M
Sn
M
Pd
CH2
CF2
Xavier, E. S.; Duarte, H. A.J. Quant. Chem. 2003, 95(2) , 164-176
Compound
Cu
C(2)
Ni
C(1)
Ni
C(3)
Fe
C(3)
Fe
C(5)
Ti
C(3)
Ti
C(5)
Cu
CO(2)
Ni
CO(1)
Ni
CO(3)
Fe
CO(3)
Fe
CO(5)
Ti
CO(3)
Ti
CO(5)
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
MC Bond Distance (Ǻ)
1.799
1.624
1.625
1.565
1.628
1.679
1.829
MC (Ǻ)
1.903
1.661
1.861
1.698
1.864
2.013
2.034
Cu5C(2)(4,1)
Ni5C(1)(5,0)
Ni5C(1)(4,1)
Ni5C(3)(5,0)
Ni5C(3)(4,1)
Fe5 C(3)(4,1)
Fe5 C(5)(4,1)
Ti7C(3)(7,0)
Ti7C(5)(7,0)
Cu 5CO(2)(4,1)
Ni5CO(1)(5,0)
Ni5CO(1)(4,1)
Ni5CO(3)(5,0)
Ni5CO(3)(4,1)
Fe5CO(3)(4,1)
Fe5CO(5)(4,1)
Ti7CO(3)(7,0)
Ti7CO(5)(7,0)
M-C BDE
15.4
61.4
27.5
47.1
39.6
27.7
44.4
MC (Ǻ)
1.750
0.05
1.625
1.65
0.50
0.40
1.82
1.79
Cu5C(2)(5,0)
Cu 5CO(2)(5,0)
CO (Ǻ)
1.160
1.167
1.164
1.173
1.166
1.171
1.171
M-C
MC (Ǻ)
1.975
1.70
1.70
.0.02
1.75
0.05
1.05
0.90
2.00
2.05
CO (Ǻ)
1.160
1.15
1.17
1.23
1.17
1.22
1.22
1.25
1.16
1.19
BDE
90.3
141.4
131.2
155.6
138.0
148.6
126.7
C-O BDE
228.2
223.1
199.5
194.6
204.7
182.2
220.7
M-C BDE
93.7
157.4
145.8
183.8
149.3
189.4
186.0
189.9
129.9
139.5
M-C BDE
6.03
3.03
22.55
26.16
28.02
13.65
17.86
46.24
33.16
40.95
Sosa, R. M.; Gardiol, P.; Beltrame, G.J. Quant. Chem. 1997, 65(5) , 919-928
C-O BDE
215.3
148.6
179.7
145.3
181.6
127.2
134.8
159.3
206.3
204.4
Compound
Ti(Cp)2R2
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
R = Me
R = Ph
Ti-Cp
Me
R=
R=
R=
R=
342
341
Me
340
CF3
OMe
349
R = Fe
Mo(Cp)2R2
R=H
R = Me
W(Cp) 2R2
R=H
R = Me
298
331
331
Mo-Cp
251
166
305
221
Calhorda, M. J.; Dias, A. R.; da Piedade, M. E. M.; Salema, M. S.; Simoes, J. A. M.
Organometallics 1987, 6, 734-738
M(CO)4
M = Ni
M = Pd
M = Pt
1.827
1.821
1.825, 1.817
2.016
2.016
1.981
1.976
Doerr, M.; Frenking, G. Z. Anorg. Allg. Chem. 2002, 628 , 843-850
M-CO
(kcal/mol)
26.3
27.0
25 ± 2
12.9
11.7
14.2
13.5
All ZPE corrected
BP86/II
BP86/TZP
Experimental
BP86/II
BP86/TZP
BP86/II
BP86/TZP
Compound
Fe(CO)4R
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
All singlet states, ZPE corrected
Fe-R D3h
39.0
B3LYP/II//B3LYP/II
45.1
CCSD(T)/II//B3LYP/II
R = CO
R = CS
R = N2
R = NO
R = CN
R = NC
+
-
-
axial
C3v
equatorial
C2v
axial
C2v
equatorial
C2v
axial
C3v
equatorial
C2v
axial
C3v
equatorial
C2v
axial
C3v
equatorial
C2v
2
R = η -C2H4 axial
equatorial
2
R = η -C2H2 axial
Cs
C2v
Cs
Yu, C.; Hartmann, M.; Frenking, G.Z. Anorg. Allg. Chem. 2001, 627 , 985-998
55.8
64.2
55.4
64.2
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
16.5
22.9
15.3
22.4
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
79.2
84.8
92.4
105.1
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
87.0
96.5
81.0
89.9
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
70.7
78.6
64.2
72.7
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
18.3
30.6
25.9
39.2
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
16.9
26.9
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
Compound
Fe(CO)4R
2
R = η -C2H2 equatorial
R = CCH2
R = CH2
R = CF2
R = NH3
R = NF3
R = PH3
R = PF3
2
R = η -H2
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
All singlet states, ZPE corrected
Fe-R C2v
25.4
B3LYP/II//B3LYP/II
37.3
CCSD(T)/II//B3LYP/II
axial
Cs
equatorial
C2v
axial
Cs
equatorial
C2v
axial
Cs
equatorial
C2v
axial
Cs
equatorial
Cs
axial
Cs
equatorial
Cs
axial
C3v
equatorial
Cs
axial
C3v
equatorial
Cs
axial
Cs
equatorial
C2v
Yu, C.; Hartmann, M.; Frenking, G.Z. Anorg. Allg. Chem. 2001, 627 , 985-998
64.7
75.7
70.3
83.8
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
69.1
79.6
75.1
87.4
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
52.2
59.8
55.2
64.3
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
29.9
39.1
23.7
33.1
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
15.3
23.5
12.2
20.9
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
26.8
38.9
25.9
36.5
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
34.1
45.2
34.5
44.1
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
10.3
16.5
12.8
18.5
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
B3LYP/II//B3LYP/II
CCSD(T)/II//B3LYP/II
Compound
5
Re(η -C5H5)(CO)2(H)(R)
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
R = Phenyl
Re-R
Re-H
252.0
489.8
Re-R
Re-H
276.9
500.5
Re-R
Re-H
253.5
490.6
Re-R
Re-H
255.3
494.3
Re-R
Re-H
300.0
512.0
Re-R
Re-H
278.7
501.2
Re-R
Re-H
278.1
500.3
Re-R
Re-H
279.9
504.6
Re-R
Re-H
255.4
492.0
Re-R
Re-H
256.1
494.5
Re-R
Re-H
301.2
511.8
Re-R
Re-H
302.7
515.5
Re-R
Re-H
280.4
501.7
ALL using
Hybrid DFT B3PW91
F
R=
LnRe
F
R=
R=
LnRe
LnRe
F
F
R=
LnRe
F
F
R=
LnRe
F
R=
F
F
LnRe
F
R=
LnRe
F
F
R=
LnRe
F
F
R=
LnRe
F
F
R=
F
LnRe
F
F
R=
LnRe
F
F
F
R=
F
LnRe
F
Clot, E.; Besora, M.; Maseras, F.; Megret, C.; Eisenstein, O.; Oelckers, B.; Perutz, R. N.
Chem. Commun. 2003, 490-491
Compound
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
5
Re(η -C5H5)(CO)2(H)(R)
F
R=
F
LnRe
Re-R
Re-H
280.8
503.6
F
Re-R
Re-H
281.0
504.8
F
Re-R
Re-H
257.4
495.0
Re-R
Re-H
304.7
512.4
Re-R
Re-H
304.0
514.7
Re-R
Re-H
283.0
504.4
Re-R
Re-H
306.7
514.7
F
ALL using
Hybrid DFT B3PW91
F
R=
LnRe
F
F
R=
LnRe
F
R=
R=
F
F
LnRe
F
F
F
F
LnRe
F
F
F
R=
F
LnRe
F
F
F
R=
F
LnRe
F
F
F
Clot, E.; Besora, M.; Maseras, F.; Megret, C.; Eisenstein, O.; Oelckers, B.; Perutz, R. N.
Chem. Commun. 2003, 490-491
Cr(CO)6
First Dissociation Enthalpy
M-CO
154
Mean Dissociation Enthalpy
M(CO)6
107
M-CO
170
M(CO)6
152
M-CO
192
M(CO)6
178
M-CO
174
M(CO)5
118
Mo(CO)6
W(CO)6
Fe(CO)5
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Compound
Th(Cp*)3R
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
R = Me
R = LnTh
Th-C
375
350
351
351
333
326
369
365
315
358
R = Me
R = Et
R = Bu
339
318
307
315
308
300
R=
302
295
335
331
R = Ph
372
328
R = Me
R = Et
R = Bu
349
330
316
326
320
309
R=
321
314
345
341
387
343
347
340
R=
LnTh
Me
R=
Me
Si Me
LnTh
R=
LnTh
Th(Cp*)2R2
LnTh
Me
R=
Me
Si Me
LnTh
t
Th(Cp*)2(O Bu)R
LnTh
Me
R=
Me
Si Me
LnTh
R = Ph
Th(Cp*)2[OCH(t- Bu)2]Bu
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Compound
Th(Cp*)2(Cl)R
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
R = Et
R = Ph
R = Bz
Th-C
313
374
285
Th(Cp*)2[(CH2)2CMe2]
274
Th(Cp*)2[(CH2)2SiMe2]
318
Th(Cp*)2(C4H6)
209
Th(Cp*)2[CH2(CMe)2CH2]
188
Th(Cp*)2(CHCH2CH2)2
368
Th(Cp*)2(OR)[C(O)H]
303
330
328
R=
345
396
351
402
342
317
293
300
244
276
287
307
303
ThLn
R=
ThLn
U(Cp*)2[OSi(t -Bu)Me2]R
U(Cp*)2R2
R=H
R = Me
U-C
R = Me
R = Bz
Me
R=
Si
Me
Me
LnU
U(Cp*)2(Cl)R
R = Me
R = Ph
R = Bz
312
358
263
288
314
306
U(Me3SiC5H4)3R
R = Me
R = Bu
185
152
161
145
168
164
149
223
363
192
185
R=
Me
Si
Me
Me
LnU
R = Bz
R = CHCH2
R = CCPh
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Compound
TiR4
R=
Me
Me
Me
Me
Me
Si Me
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
Ti-C
198
191
LnTi
R=
253
249
R = Bz
201
244
R = Me
R = Ph
298
332
274
288
343
299
LnTi
Ti(Cp)2R2
Me
R=
LnTi
R = LnTi
Me
342
298
R = LnTi
CF3
341
297
R = LnTi
OMe
350
306
-
278
237
280
-
293
291
5
5
R = (η -C5H4)Fe(η -C5H5)
Ti(Cp)2Bz2
Ti(Cp)2(Cl)R
R = Me
R = Ph
Ti(Cp)2(Cl)Et
Ti(Cp*)2R2
150
281
280
257
236
249
242
310
306
263
306
Zr(Cp)2Me2
285
261
Zr(Cp)2Ph2
300
256
284
312
260
268
Zr(Cp*)2CH2(CHEt)2CH2
261
-
Zr(Cp*)2CH2CH2C6H4-o
282
-
276
252
ZrR4
R = Me
R = Ph
R=
Me
Me
Me
Me
Me
Si Me
Zr-C
L nZr
R=
LnZr
R = Bz
Zr(Cp*)2R2
R = Me
R = Ph
Zr(Cp*)2Me3
Zr(Cp*)(OC6F5)Me2
289
265
Zr(Cp*)(OC6F5)2Me
310
286
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Compound
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
Hf(Cp*)(CH2CMe3)4
266
259
346
306
274
346
282
267
326
350
294
326
306
270
Hf(Cp*)(OC6F5)Me2
300
276
Hf(Cp*)(OC6F5)2Me
309
285
Hf(Cp*)(C5Me4CH2CH2CH2)H
243
-
Hf(Cp*)(C5Me4CH2C6H4-o )H
320
-
Hf(Cp*)2(Me)C(O)Me
298
366
257
166
156
154
142
146
147
Mo(Cp)2(C2H4)
59
-
Mo(Cp)2(C2Ph2)
120
-
Mo(Cp)(CO)3H
273
-
282
203
185
147
154
282
179
175
195
197
160
347.3
136
311
221
311
197
Hf(Cp*)2R2
Hf-R
R=H
R = Me
R = Bu
Hf(Cp*)2H2
Hf(Cp*)(H)Ph
Hf(Cp*)Me3
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Mo(Cp)2R2
Mo(Cp)(CO)3R
R=H
R = Me
R = Et
R = Bu
Mo-R
R=H
R = Me
R = Et
R = C3H5
R = Bz
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
W-Cl
W-R
WMe 6
W(Cp)2R2
R=H
R = Me
W(Cp)2(I)H
W(Cp)2(CO)3H
273
339
W(CO3)[P(c-C6H11)3]2(H2)
40
W(CO)5[C(OMe)Ph]
359
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
339
Compound
Mn(CO)5R
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
R=H
R = Me
R = Ph
R = Bz
R = CH2F
Mn-Mn
Mn-R
R = CHF2
Mn(CO)5C(O)R
159
245
187, 192
207
129
139
245
163, 168
163
172
130
144
141
R = CF3
182, 203
156, 177
R = Me
R = Ph
R = CF3
R = Et
R = Pr
160, 182, 185
127, 131
176
181
175
Mn(CO)4(P(C6H4OMe-p )3(CH2C6H4OMe-p )
228, 250, 253
193, 197
222
242
236
105
Re-Re
Re-C
187
220
196
Fe(CO)4H2
Fe-H
272
244
Fe(CO)4(C2H4)
Fe-C
152
Re(CO)5Me
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
96
Fe(CO)(1,3-C4H6)2
178
Fe(CO)(1,3-c-C4H6)2
194
Fe(CO)3(1,3-C4H6)
200
Fe(CO)3(I)(C3H5)
170
Fe(CO)3(1,3,5,7-cyclooctatetraene)
179
Fe(CO)3(C2H4)2
113
Ru-C
Ru(2,3,7,8,12,13,17,18-octaethylporphyrinato anion)Et2
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
91
Compound
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
Co(CO)4H
Co-C
227
227
Co3(CO)9(CCl)
114
Co3(CO)9(CBr)
135
Co(dimethylglyoxime) 2(R)CH(Me)Ph
R = pyridine
R = 4-methylpyridine
R = 4-aminopyridine
R = 4-cyanopyridine
R = imidazole
R = methylpyridine
R = PMe2Ph
113, 117, <90, <89
115
120, <97
106, <84
118, <96
91
100
R = PBu3
87
R = PEtPh2
81
R = PPh3
73
R = P(CH2CH2CN)3
85
Co(dimethylglyoxime) 2(R)Bz
R = PMe2Ph
128
171
R = PBu3
121
164
R = PEtPh2
113
156
R = PPh3
108
151
R = P(c-C6H11)3
96
139
Co(octaethylporphyrine)(R)Bz
R = PMe2Ph
114
157
R = PBu3
123
166
R = PEtPh2
110
153
R = PPh3
100
143
R = P(c-C6H11)3
124
167
Co(dimethylglyoxime) 2(R)CH(CH2X)COOMe
R = pyridine, X = H
R = 4-methylpyridine, X = H
R = 4-cyanopyridine, X = H
R = pyridine, X = COOMe
120
123
118
139
Co(dimethylglyoxime) 2(pyridine)R
R = Me
R = i -Pr
R = Bz
138
98
136
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
114
99
179
Compound
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
Co(N,N' -bis(salicylidene)-o -phenylenediamine)(pyridine)R
R = Pr
Co-C
R = i -Pr
R = CH2CMe3
R = Bz
105
83
77
91
98
84
70
134
Co[11-hydroxyl-2,10-diethyl-3,9-dimethyl-1,4,8,11-tetraazaundeca-1,3,8,10-tetraen-1-olato](I)R
R = CH2CMe3
127
120
R = Bz
109
152
Co(dimethylglyoximeBF 2)2(H2O)Bz
Co(1,4,8,11-tetraazacyclotetradecane)2(H2O)Bz
[cobinamide]R
B12R
2+
R = i -Pr
R = CH2CMe3
R = Bz
R = Adenosine
R = i -Pr
R = i -Bu
R = CH2CMe3
R = Bz
R = CH2C5H9
B12Ado
Rh(Cp)(C2H4)2
Rh(octaethylporphyrine)R
R=H
R = C(O)H
R = CH(Bu)OH
99
142
98
141
110
126
105
144
111
119
148
79
104
90, 99
95
99
80
95
83, 92
138
112, 125, 131
Rh-C
<130
259
249
187
259
300
Rh(Cl)(B)[P(4-tolyl) 3]2H2
242
242
Rh(NC3H3C6H3CO)(Cl)(pyridine)C(Ph)(OMe)H
128
Ir(R)(CO)(PPh3)2H2 R = Cl
R = Br
R=I
247
253
258
272
Ir(Cl)(CO)(PPh3)2(R)H
R = Cl
R = Br
245
237
271
262
Ir(Cl)(CO)(PMePh2)2(Cl)H
266
291
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Ir-C
270
Compound
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
Ir(Cl)(CO)(PR3)2H2 R = Et
R = c-C6H11
Ir(R)(CO)(X)2H2
Ir-C
243
268
246
271
R = Cl, X = P(i -Pr)3
240
265
R = Cl, X = PBuPh2
242
267
R = Cl, X = PPh 3
251
276
R = Cl, X = P(c-C 6H11)3
240
265
R = Cl, X = PBz 4
249
274
R = Cl, X = P(p -tolyl) 3
246
271
R = Cl, X = P(OPh)3
244
269
R = Br, X = P(i -Pr)3
245
270
R = Br, X = PPh3
235
260
R = Br, X = P(c-C6H11)3
244
269
R = Br, X = P(OPh)3
238
263
R = I, X = P(i -Pr)3
227
252
R = I, X = PPh 3
229
254
R = I, X = P(c-C 6H11)3
256
281
R = I, X = P(OPh)3
224
249
Ir(Cl)2(CO)(R)2C(O)Me
R = PMe3
>237
R = PEt3
>241
Ir(Cp*)(PMe3)H2
Ir(Cp*)(PMe3)(R)H
Ir(Cp*)(PMe3)(H)R
310
310
R = Ph
R = c-C6H11
337
293
209
216
R = c-C5H9
215
R = c-C5H11
R = Ph
R = c-C6H11
244
321
218
277
225
R = 2,3-Me2Bu
240
237
R = CH2CMe2Et
<233
Ir(Cp*)(PMe3)Me2
243
219
Ir(Cp*)(PMe3)(Br)C2H3
326
288
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Compound
Ir(R)(CO)(PPh3)2X
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
R = F, X = C 2F4
Ir-X
79
R = F, X = C 4F6
99
R = Cl, X = C 2F4
67
R = Cl, X = C 4F6
96
R = Br, X = C2F4
41
R = Br, X = C4F6
79
R = I, X = C 2F4
57
R = I, X = C 4F6
82
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Ni(cod)2
Ni-C
209
-
[Pd(C3H5)Cl]2
Pd-C
-
262
-
344
cis -Pd(Cl)2(cod)
Pd(I)(bipy)Me3
136
-
163
195
Pt(Cp)2Me2
-
195
trans -Pt(PEt3)2Ph2
-
159
cis -Pt(PEt3)2Me2
269
245
cis -Pt(PEt3)2(o -tolyl) 2
298
254
cis -Pt(PEt3)2(Cl)Me
251
227
cis -Pt(PEt3)2(Cl)(o -tolyl)
300
256
trans -Pt(PPh3)2(Cl)H
307
307
cis -Pt(PPh3)2(I)Me
242
218
trans -Pt(PEt3)2(Cl)Et
206
196
Pt(PPh 3)2(Cl)C(O)Ph
Pt(PMe2Ph)2(Cl)(Me)2C(O)Me
Pt(R)2CH2CH2CH2 R = Cl
R = Br
Pt(Cl)2(R)CH2CH2CH2
>232
306
120
122
>288
Pt(Cp)Me3
Pt-C
R = (py)2
R = (4-Mepy)2
R = bipy
Pt(Br)2(R)CH2CH2CH2
117
113
121
R = (py)2
1117
R = (4-Mepy)2
R = bipy
114
124
150
Pt(PPh3)2(dpcb)
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
217, 217
Compound
Pt(PPh3)2R
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
R = C2H4
Pt-C
152
R = PhCHCH2
169
R = cis -C2H2Ph2
194
R = trans -C2H2Ph3
210
R = C2Ph2
181
R = C2(CN)4
R = pcbd
277
177
Pt(Cl)2(cod)
398
Pt(AsMe3)(X)(Me)R X = Cl, R = C 2F4
52
X = Br, R = C2F4
48
X = Cl, R = C 4F6
69
X = Br, R = C4F6
61
Pt(AsMe2Ph)(X)(Me)R
X = Cl, R = C 4F6
73
X = Br, R = C4F6
80
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Compound
Sc-Me
Ti-Me
V-Me
Cr-Me
Mn-Me
Fe-Me
Co-Me
Ni-Me
Cu-Me
Zn-Me
Bond Dissociation Enthalpy (kJ/mol)
Bond Enthalpy Terms
Bond (C-Y)
Energy
+
M -L
247
226
207
126
213
242
205
188
124
296
Y-Me
Ru-Me
Rh-Me
Pd-Me
Cd-Me
249
226
198
247
228
La-Me
Hg-Me
Lu-Me
231
285
190
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Sc-CH2
M+-L
412
Ti-CH2
391
V-CH2
335
Cr-CH2
226
Mn-CH2
297
Fe-CH2
347
Co-CH2
326
Ni-CH2
314
Cu-CH2
268
Y-CH2
398
Nb-CH2
456
Rh-CH2
381
La-CH2
411
≥240
Lu-CH2
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Compound
Ti-CH
V-CH
Cr-CH
Fe-CH
Co-CH
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
+
M -L
508
481
314
426
426
Nb-CH
Rh-CH
610
431
La-CH
524
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
V-C
Fe-C
Co-C
+
M -C
383
397
384
Nb-C
Rh-C
600
686
La-C
427
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Sc-Me
Ti-Me
V-Me
Cr-Me
Mn-Me
Fe-Me
Co-Me
Ni-Me
Cu-Me
Zn-Me
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
M-Me
134
192
155
172
126
155
191
231
243
80
Compound
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
M+-Me
ScMe2
238
247
TiMe2
268
226
VMe2
203
207
FeMe2
>160
242
RuMe2
>176
226
CoMe2
255
205
RhMe2
>205
198
NiMe2
>214
188
PdMe2
>155
247
ZnMe2
115
296
CdMe2
109
228
HgMe2
96
285
263
188
182
M+-H 239
202
195
+
M -Me
Sc(H)Me
V(H)Me
Co(H)Me
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
ScL+
YL+
LaL+
L = C2H2
M-L+
L = C2H4
326
≥147, 167
L = C6H6
222
L = C2H4
>138
L = C3H4
>297
L = C3H6
>126
L = C4H6
>238
L = C2H4
>138
L = C3H4
>297
L = C3H6
>126
L = C4H6
>238
TiC6H6+
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
>205
Compound
Bond Dissociation Enthalpy (kJ/mol)
Theory Level
Bond (C-Y)
Energy
VL+
L = C2
VC3H5
+
VC6H6
+
V(C6H6)2
NbCH2
≥527
L = C2H
497
L = C2H2
212
L = C2H3
≥367
L = C2H4
L = Et
209
234
427
260
+
239
2+
NbC6H6+
TaC6H6+
CrC6H6+
MoL+
FeC2H4
V-L+
L = C2H2
Nb-L+
819
Ta-L+
276
251<D< 301
Cr-L+
222
+
Mo-L
≥312
L = C2H4
≥137
L = 1,3-C4H6
≥245
L = C6H6
≥250
Fe-L+
+
Fe(C3H5)2+
142, 174
232
FeC3H6
+
155
FeC4H6
+
201
+
FeCp
Fe(c- C5H6)+
FeC6H4
+
FeC6H6
+
>364
213
318
230
RuC2H4
+
Ru-L+
>159
Co-L+
155, 192
CoC2H4
+
CoC3H6
+
201
CoC4H6
+
<218
Co(Cp)C4H6
+
>238
+
CoCp
Co(Cp)2+
Co(C6H6)
+
285
+
>201
271
Co(PhMe)
CoSiH2+
RhC2H4
356
513
+
RhC4H6+
RhC6H6
+
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Rh-L+
>159
>236
276
Compound
NiC2H4
Bond Dissociation Enthalpy (kJ/mol)
Proton Affinity
Bond (C-Y)
Energy
Ni-L+
+
Ni(C2H4)2
+
155
180
NiC3H5
+
243
NiC6H6
+
285
NiCF2
+
196
NiSiH2+
CuC6H6
271
+
+
Cu-L
209
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
+
Ni(Cp) -L
+
Ni(Cp )-L
L = PH3
L = MeOH
L = NO
L = Me2O
L = MeCHO
L = MeSH
L = EtOH
L = HCN
L = EtCHO
L = i -PrCHO
L = C2H3CHO
L = i -PrOH
L = t -BuCHO
L = Me2CO
L = i -BuOH
L = MeOAc
L = Et2O
190.4
190.8
192.0
196.2
196.7
197.1
198.7
199.2
201.3
205.4
206.3
207.1
207.5
212.1
212.5
213.0
213.0
-58.2
-84.1
-78
-49.8
-67.4
-68.6
-61.5
-109.2
-56.9
-49.0
-59.8
-43.9
-52.3
-32.6
-41.8
-41.4
-19.2
L = Me2S
213.8
-18.0
L = NH3
L = MeCN
L = MeNH2
218.8
222.6
231.0
0
-59.0
38.1
L = NMe3
236.0
80.8
L = Me2NH
237.7
64.9
L = AsMe3
L = MeNC
L = PMe3
239.3
241.0
241.0
36.4
-26.4
86.6
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Mn(CO)5L
L=H
L = Me
L = CH2F
Homolytic
L = CHF2
L = CF3
L = Bz
L = Mn(CO)5
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
Mn+-L
172
137, 132
82
58
72, 93
153
166
Compound
Bond Dissociation Enthalpy (kJ/mol)
Hydride/Electron Affinity
Bond (C-Y)
Energy
≤147
184 / ≤201
Mo(CO)6
≤172
184 / ≤192
W(CO) 6
≤194
184 / ≤192
Fe(CO)5
187
235 / 232
D [M(CO)-n -1-CHO]
Cr(CO)6
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
M-C
M = Sc
M = Ti
M=V
M-C
444
423
423
M=Y
M = Zr
M = Nb
M = Mo
M = Tc
M = Ru
M = Rh
M = Pd
418
561
568
482
564
648
580
436
M = La
M = Hf
M = Os
M = Ir
M = Pt
463
540
649
631
610
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
M-C2
M = Sc
M = Ti
M=V
M = Cr
M-C2
572
573
578
451
M=Y
M = Zr
M = Nb
M = Mo
M = Ru
M = Rh
638
581
656
500
519
433
M = La
M = Hf
659
674
Simões, J.A.M.; Beauchamp, J.L.Chem. Rev. 1990, 90 , 629-688
pyCo(dimethylglyoxime) 2CH3
Co-C
33.1
pyCo(dimethylglyoxime) 2CH2C6H5
31.2
pyCo(dimethylglyoxime) 2CH(CH3)2
21.3
Toscano, P. J.; Seligson, A. L.; Curran, M. T.; Skrobutt, A. T.; Sonnenberger, D. C.Inorg. Chem. 1989, 28, 166-168
Compound
Bond Dissociation Enthalpy (kcal/mol)
Hydride/Electron Affinity
Bond (C-Y)
Energy
CH3Co(Salen)H2O
Co-C
168
CH3Co(Salen)imidazole
152
CH3Co(Salen)benzimidazole
136
CH3Co(Salen)pyridine
127
C2H5Co(Salen)H2O
125
n -C4H9Co(Salen)H2O
107
n -C4H9Co(Salen)
108
i -C4H9Co(Salen)H2O
90
i -C3H7Co(Salen)H2O
81
i -C3H7Co(Saloph)pyridine
84
i -C3H7Co(DH)2pyridine
89
Li, G.; Zhang, F. F.; Chen, H.; Yin, H. F.; Chen, H. L.; Zhang, S. Y.J. Chem. Soc. Dalton Trans. 2002, 105-110
M CH3
M
M
H
M=Y
M = Zr
M = Nb
M = Mo
M = Tc
M = Ru
M = Rh
M = Pd
M=H
M-C
M=Y
M = Zr
M = Nb
M = Mo
M = Tc
M = Ru
M = Rh
M = Pd
M=H
M-C
M=Y
M = Zr
M = Nb
M = Mo
M = Tc
M = Ru
M = Rh
M = Pd
M=H
Siegbahn, P. E. M. J. Phys. Chem. 1995, 99 , 12723-12729
M-H
M-H
M-C
M-H
66.9
58.6
56.6
45.3
47.7
48.5
52.0
41.6
102.7
76.8
67.1
67.3
55.3
54.9
58.9
62.4
50.3
108.3
116.5
102.9
102.6
89.4
81.8
89.1
92.3
76.1
127.3
Compound
Me
M
Me
M
Me
M
Me
Bond Dissociation Enthalpy (kcal/mol)
Theory Level
Bond (C-Y)
Energy
M=Y
M = Zr
M = Nb
M = Mo
M = Tc
M = Ru
M = Rh
M = Pd
M=H
M-C
M=Y
M = Zr
M = Nb
M = Mo
M = Tc
M = Ru
M = Rh
M = Pd
M=H
M-C
M=Y
M = Zr
M = Nb
M = Mo
M = Tc
M = Ru
M = Rh
M = Pd
M=H
M-C
Siegbahn, P. E. M. J. Phys. Chem. 1995, 99 , 12723-12729
M-H
M-H
M-H
61.6
54.7
53.3
42.2
44.9
46.5
50.3
40.9
99.8
62.9
55.9
54.6
43.6
46.1
47.7
51.8
42.0
100.6
58.3
51.7
51.0
40.6
43.2
45.7
50.3
41.1
98.2